(3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate

C17H15BrNO3- — CID 7745785

IUPAC(3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-11-6-8-12(9-7-11)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m0/s1
InChIKeyTUAGJNHFYGZYTG-HNNXBMFYSA-M
MW361.22 g/mol
LogP2.37
Rot. Bonds5

About (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate

(3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 7745785) has the molecular formula C17H15BrNO3- and a molecular weight of 361.22 g/mol. Its IUPAC name is (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate
PubChem CID7745785
Molecular FormulaC17H15BrNO3-
Molecular Weight361.22 g/mol
Exact Mass360.02
IUPAC Name(3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-11-6-8-12(9-7-11)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m0/s1
InChIKeyTUAGJNHFYGZYTG-HNNXBMFYSA-M
XLogP2.37
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 3685562
(3R)-3-(4-chlorophenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 7310731
2-bromo-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51187408
(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 7062378
N-[(1R)-1-(4-methylphenyl)propyl]-2-methylsulfanylbenzamide
CID 28575186
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate
CID 7323093
3-acetamido-N-(2-bromophenyl)-3-(4-methylphenyl)propanamide
CID 51194779
(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 1271460
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 6926618
(3S)-3-(4-chlorophenyl)-3-[(2,6-dichlorobenzoyl)amino]propanoate
CID 7310460
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate (CID 7745785) is (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate is Cc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate?
The InChIKey is TUAGJNHFYGZYTG-HNNXBMFYSA-M. The full InChI is InChI=1S/C17H16BrNO3/c1-11-6-8-12(9-7-11)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m0/s1.
What are the key properties of (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate?
(3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 361.22 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 7745785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).