4-[[(1R)-1-carboxyethyl]amino]benzoic acid

C10H11NO4 — CID 45089845

IUPAC4-[[(1R)-1-carboxyethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C10H11NO4/c1-6(9(12)13)11-8-4-2-7(3-5-8)10(14)15/h2-6,11H,1H3,(H,12,13)(H,14,15)/t6-/m1/s1
InChIKeyRZAPRBYXMPEHOJ-ZCFIWIBFSA-N
MW209.20 g/mol
LogP1.27
Rot. Bonds4

About 4-[[(1R)-1-carboxyethyl]amino]benzoic acid

4-[[(1R)-1-carboxyethyl]amino]benzoic acid (PubChem CID 45089845) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-[[(1R)-1-carboxyethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-carboxyethyl]amino]benzoic acid
PubChem CID45089845
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-[[(1R)-1-carboxyethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C10H11NO4/c1-6(9(12)13)11-8-4-2-7(3-5-8)10(14)15/h2-6,11H,1H3,(H,12,13)(H,14,15)/t6-/m1/s1
InChIKeyRZAPRBYXMPEHOJ-ZCFIWIBFSA-N
XLogP1.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-(4-sulfoanilino)propanoic acid
CID 87320516
2-anilinopropanoic acid;hydrochloride
CID 19096756
4-(1,1-difluoropropan-2-ylamino)benzoic acid
CID 102868222
4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 65332857
2-[4-(2-hydroxyethyl)anilino]propanoic acid
CID 66174351
4-(1-aminopropan-2-ylamino)benzoic acid
CID 103387752
2-(4-pyrrolidin-1-ylanilino)propanoic acid
CID 63179408
(2R)-2-(3,4-dihydroxyanilino)propanoic acid
CID 69224592
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
CID 59104816

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-carboxyethyl]amino]benzoic acid?
The IUPAC name of 4-[[(1R)-1-carboxyethyl]amino]benzoic acid (CID 45089845) is 4-[[(1R)-1-carboxyethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1R)-1-carboxyethyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1R)-1-carboxyethyl]amino]benzoic acid is C[C@@H](Nc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[[(1R)-1-carboxyethyl]amino]benzoic acid?
The InChIKey is RZAPRBYXMPEHOJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6(9(12)13)11-8-4-2-7(3-5-8)10(14)15/h2-6,11H,1H3,(H,12,13)(H,14,15)/t6-/m1/s1.
What are the key properties of 4-[[(1R)-1-carboxyethyl]amino]benzoic acid?
4-[[(1R)-1-carboxyethyl]amino]benzoic acid has a molecular weight of 209.20 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-carboxyethyl]amino]benzoic acid is sourced from PubChem (CID 45089845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).