2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid

C14H16N2O6 — CID 4130949

IUPAC2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C(=O)NC(C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H16N2O6/c1-7(13(19)20)15-11(17)9-3-5-10(6-4-9)12(18)16-8(2)14(21)22/h3-8H,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)
InChIKeyKZHKDPYVFNNHHO-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.09
Rot. Bonds6

About 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid

2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid (PubChem CID 4130949) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
PubChem CID4130949
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C(=O)NC(C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H16N2O6/c1-7(13(19)20)15-11(17)9-3-5-10(6-4-9)12(18)16-8(2)14(21)22/h3-8H,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)
InChIKeyKZHKDPYVFNNHHO-UHFFFAOYSA-N
XLogP0.09
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 119225433
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid
CID 82178772
2-[(4-cyclopentylbenzoyl)amino]propanoic acid
CID 110466073
(2S)-2-(1H-pyrrole-3-carbonylamino)propanoic acid
CID 83617800
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195
2-[(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 16778253
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 54990441

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid (CID 4130949) is 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(C(=O)NC(C)C(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid?
The InChIKey is KZHKDPYVFNNHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-7(13(19)20)15-11(17)9-3-5-10(6-4-9)12(18)16-8(2)14(21)22/h3-8H,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22).
What are the key properties of 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid?
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid has a molecular weight of 308.29 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 4130949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).