2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid

C17H15NO5 — CID 149148944

IUPAC2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H15NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19)(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyWMYRYTHPUNNJQO-CQSZACIVSA-N
MW313.31 g/mol
LogP1.81
Rot. Bonds6

About 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid

2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid (PubChem CID 149148944) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
PubChem CID149148944
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H15NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19)(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyWMYRYTHPUNNJQO-CQSZACIVSA-N
XLogP1.81
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522393
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(2R)-2-[(2-benzamidobenzoyl)amino]-3-phenylpropanoic acid
CID 1366278
2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid
CID 123353160
2-[(9-oxofluorene-4-carbonyl)amino]-3-phenylpropanoic acid
CID 4908821
sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522392
3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 11827463
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
CID 801853
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid (CID 149148944) is 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid?
The InChIKey is WMYRYTHPUNNJQO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19)(H,20,21)(H,22,23)/t14-/m1/s1.
What are the key properties of 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid?
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 149148944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).