4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid

C13H16N2O6 — CID 27331834

IUPAC4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
SMILESO=C(C[C@@H](NCCO)C(=O)O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O6/c16-6-5-14-10(13(20)21)7-11(17)15-9-3-1-8(2-4-9)12(18)19/h1-4,10,14,16H,5-7H2,(H,15,17)(H,18,19)(H,20,21)/t10-/m1/s1
InChIKeyNTCVUMHYBCEWFD-SNVBAGLBSA-N
MW296.28 g/mol
LogP-0.25
Rot. Bonds8

About 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid

4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid (PubChem CID 27331834) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
PubChem CID27331834
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
SMILESO=C(C[C@@H](NCCO)C(=O)O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O6/c16-6-5-14-10(13(20)21)7-11(17)15-9-3-1-8(2-4-9)12(18)19/h1-4,10,14,16H,5-7H2,(H,15,17)(H,18,19)(H,20,21)/t10-/m1/s1
InChIKeyNTCVUMHYBCEWFD-SNVBAGLBSA-N
XLogP-0.25
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18581192
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7591444
(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7166054
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid (CID 27331834) is 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid is O=C(C[C@@H](NCCO)C(=O)O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid?
The InChIKey is NTCVUMHYBCEWFD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O6/c16-6-5-14-10(13(20)21)7-11(17)15-9-3-1-8(2-4-9)12(18)19/h1-4,10,14,16H,5-7H2,(H,15,17)(H,18,19)(H,20,21)/t10-/m1/s1.
What are the key properties of 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid?
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid has a molecular weight of 296.28 g/mol, XLogP of -0.25, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid is sourced from PubChem (CID 27331834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).