2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid

C12H14ClNO3 — CID 2770855

IUPAC2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)
InChIKeyMKKHOWQSYIOOLE-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.18
Rot. Bonds4

About 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid

2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 2770855) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID2770855
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)
InChIKeyMKKHOWQSYIOOLE-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Hippuric Acid
CID 464
N-(4-Chlorobenzoyl)glycine
CID 26009
3-[(4-chlorobenzoyl)amino]propanoic Acid
CID 1235725
4-Chloro-N-(2-hydroxyethyl)benzamide
CID 233979
(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
N-benzoyl-D-alanine
CID 91514
2-[(3-Chlorophenyl)formamido]acetic acid
CID 448
Benurestat
CID 38000
SORT-PGRN interaction inhibitor 3
CID 153835400
N-(2-amino-2-oxoethyl)-4-chlorobenzamide
CID 350021
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
Methyl 2-[(3-chlorophenyl)carbonylamino]acetate
CID 669189

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid (CID 2770855) is 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is MKKHOWQSYIOOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid?
2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 2770855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).