2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid

C19H20ClNO3 — CID 139013520

IUPAC2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid
SMILESCc1cccc(C(=O)NC(C)C(Cc2ccccc2)C(=O)O)c1Cl
InChIInChI=1S/C19H20ClNO3/c1-12-7-6-10-15(17(12)20)18(22)21-13(2)16(19(23)24)11-14-8-4-3-5-9-14/h3-10,13,16H,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyACZRGJYZRUCNDT-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.71
Rot. Bonds6

About 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid

2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid (PubChem CID 139013520) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid
PubChem CID139013520
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid
SMILESCc1cccc(C(=O)NC(C)C(Cc2ccccc2)C(=O)O)c1Cl
InChIInChI=1S/C19H20ClNO3/c1-12-7-6-10-15(17(12)20)18(22)21-13(2)16(19(23)24)11-14-8-4-3-5-9-14/h3-10,13,16H,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyACZRGJYZRUCNDT-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
CID 103945018
2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 83178225
3-amino-2-chloro-N-(1-phenylpropan-2-yl)benzamide
CID 115930534
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide
CID 107859884
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833154
3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid
CID 67746832
2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 139013521
2,3-dichloro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861388
2-benzyl-3-[[4-(1,3-dioxolan-2-yl)pyridine-3-carbonyl]amino]butanoic acid
CID 166295844
2-chloro-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 105059808

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid?
The IUPAC name of 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid (CID 139013520) is 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid?
The canonical SMILES for 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid is Cc1cccc(C(=O)NC(C)C(Cc2ccccc2)C(=O)O)c1Cl.
What is the InChIKey of 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid?
The InChIKey is ACZRGJYZRUCNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-12-7-6-10-15(17(12)20)18(22)21-13(2)16(19(23)24)11-14-8-4-3-5-9-14/h3-10,13,16H,11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid?
2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid has a molecular weight of 345.83 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 139013520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).