(S,S)-2,2'-iminodipropanoic acid

Details

• Internal ID: 92ba7502-5eb6-463d-a759-fa67ce7995ef
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alanine and derivatives
• IUPAC Name: (2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
• SMILES (Canonical): CC(C(=O)O)NC(C)C(=O)O
• SMILES (Isomeric): C[C@@H](C(=O)O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
• InChI Key: FIOHTMQGSFVHEZ-IMJSIDKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₄
• Molecular Weight: 161.16 g/mol
• Exact Mass: 161.06880783 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -0.48
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• (2S,2'S)-2,2'-iminodipropanoic acid
• (2S,2'S)-2,2'-azanediyldipropanoic acid
• (2S,2'S)-2,2'-Azanediyldipropionic acid
• starbld0001786
• SCHEMBL3808901
• CHEBI:37029
• (2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
• Q27117013

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8366	83.66%
Caco-2	-	0.8121	81.21%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5966	59.66%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9673	96.73%
OATP1B3 inhibitior	+	0.9609	96.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9793	97.93%
P-glycoprotein inhibitior	-	0.9785	97.85%
P-glycoprotein substrate	-	0.9851	98.51%
CYP3A4 substrate	-	0.7953	79.53%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8052	80.52%
CYP3A4 inhibition	-	0.9575	95.75%
CYP2C9 inhibition	-	0.9565	95.65%
CYP2C19 inhibition	-	0.9730	97.30%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.9506	95.06%
CYP2C8 inhibition	-	0.9990	99.90%
CYP inhibitory promiscuity	-	0.9963	99.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5892	58.92%
Carcinogenicity (trinary)	Non-required	0.7818	78.18%
Eye corrosion	-	0.9238	92.38%
Eye irritation	+	0.7350	73.50%
Skin irritation	-	0.7117	71.17%
Skin corrosion	-	0.7314	73.14%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8610	86.10%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.9701	97.01%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5262	52.62%
Acute Oral Toxicity (c)	III	0.6271	62.71%
Estrogen receptor binding	-	0.8216	82.16%
Androgen receptor binding	-	0.8634	86.34%
Thyroid receptor binding	-	0.8716	87.16%
Glucocorticoid receptor binding	-	0.8619	86.19%
Aromatase binding	-	0.8561	85.61%
PPAR gamma	-	0.8942	89.42%
Honey bee toxicity	-	0.9389	93.89%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	-	0.5517	55.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.40%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.38%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.30%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.95%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.40%	93.56%
CHEMBL3308	P55212	Caspase-6	80.66%	97.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.47%	92.29%

Plants that contains it

• Rhodiola semenovii

Cross-Links

• PubChem: 10953819
• NPASS: NPC208525