3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid

C17H16N2O5 — CID 3763107

IUPAC3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H16N2O5/c20-15(21)12-7-4-8-13(10-12)18-17(24)19-14(16(22)23)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,20,21)(H,22,23)(H2,18,19,24)
InChIKeyCITKCWHCXLGAOB-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.20
Rot. Bonds6

About 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid

3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid (PubChem CID 3763107) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
PubChem CID3763107
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H16N2O5/c20-15(21)12-7-4-8-13(10-12)18-17(24)19-14(16(22)23)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,20,21)(H,22,23)(H2,18,19,24)
InChIKeyCITKCWHCXLGAOB-UHFFFAOYSA-N
XLogP2.20
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid
CID 22905511
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-phenylpropanoate
CID 7623387
2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 142875212
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450
2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid
CID 4911910

Frequently Asked Questions

What is the IUPAC name of 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid (CID 3763107) is 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid?
The InChIKey is CITKCWHCXLGAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-15(21)12-7-4-8-13(10-12)18-17(24)19-14(16(22)23)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,20,21)(H,22,23)(H2,18,19,24).
What are the key properties of 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid?
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 3763107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).