2-[[(2R)-2-phenylbutanoyl]amino]benzoate

C17H16NO3- — CID 6957947

IUPAC2-[[(2R)-2-phenylbutanoyl]amino]benzoate
SMILESCC[C@@H](C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO3/c1-2-13(12-8-4-3-5-9-12)16(19)18-15-11-7-6-10-14(15)17(20)21/h3-11,13H,2H2,1H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1
InChIKeyAVWXAXAJRWROND-CYBMUJFWSA-M
MW282.32 g/mol
LogP2.18
Rot. Bonds5

About 2-[[(2R)-2-phenylbutanoyl]amino]benzoate

2-[[(2R)-2-phenylbutanoyl]amino]benzoate (PubChem CID 6957947) has the molecular formula C17H16NO3- and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[[(2R)-2-phenylbutanoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(2R)-2-phenylbutanoyl]amino]benzoate
PubChem CID6957947
Molecular FormulaC17H16NO3-
Molecular Weight282.32 g/mol
Exact Mass282.11
IUPAC Name2-[[(2R)-2-phenylbutanoyl]amino]benzoate
SMILESCC[C@@H](C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO3/c1-2-13(12-8-4-3-5-9-12)16(19)18-15-11-7-6-10-14(15)17(20)21/h3-11,13H,2H2,1H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1
InChIKeyAVWXAXAJRWROND-CYBMUJFWSA-M
XLogP2.18
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-methylbutanoyl]amino]benzoate
CID 6978566
(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
CID 7313846
N-(2-fluorophenyl)-2-phenylbutanamide
CID 3897268
N-(4-fluorophenyl)-2-[[(2S)-2-phenylbutanoyl]amino]benzamide
CID 7312055
(2R)-2-phenyl-N-(2-phenylphenyl)butanamide
CID 1328236
N-benzyl-N-methyl-2-(2-phenylbutanoylamino)benzamide
CID 17311793
N-(4-hydroxyphenyl)-2-phenylbutanamide
CID 17708
2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate
CID 7784504
2-[4-[[(2S)-2-phenylbutanoyl]amino]phenyl]acetate
CID 6955755
N-(2,4-dimethylphenyl)-2-phenylbutanamide
CID 2886746
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
N-(3,5-dichloro-2-hydroxyphenyl)-2-phenylbutanamide
CID 107675571

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-phenylbutanoyl]amino]benzoate?
The IUPAC name of 2-[[(2R)-2-phenylbutanoyl]amino]benzoate (CID 6957947) is 2-[[(2R)-2-phenylbutanoyl]amino]benzoate.
What is the SMILES notation for 2-[[(2R)-2-phenylbutanoyl]amino]benzoate?
The canonical SMILES for 2-[[(2R)-2-phenylbutanoyl]amino]benzoate is CC[C@@H](C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-[[(2R)-2-phenylbutanoyl]amino]benzoate?
The InChIKey is AVWXAXAJRWROND-CYBMUJFWSA-M. The full InChI is InChI=1S/C17H17NO3/c1-2-13(12-8-4-3-5-9-12)16(19)18-15-11-7-6-10-14(15)17(20)21/h3-11,13H,2H2,1H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1.
What are the key properties of 2-[[(2R)-2-phenylbutanoyl]amino]benzoate?
2-[[(2R)-2-phenylbutanoyl]amino]benzoate has a molecular weight of 282.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-phenylbutanoyl]amino]benzoate is sourced from PubChem (CID 6957947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).