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

C12H13BrClNO3 — CID 107997954

IUPAC(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrClNO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyYQVOGBFZNXAXJE-SNVBAGLBSA-N
MW334.60 g/mol
LogP2.94
Rot. Bonds4

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

(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 107997954) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID107997954
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrClNO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyYQVOGBFZNXAXJE-SNVBAGLBSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-bromo-4-chlorobenzamide
CID 107992517
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
3-bromo-4-chloro-N-[(1R)-1-phenylethyl]benzamide
CID 59803164
3-bromo-4-chloro-N-(1-chloropropan-2-yl)benzamide
CID 107993829
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107998015
3-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103842962
3-bromo-4-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 113329868
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 124589162
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid (CID 107997954) is (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is YQVOGBFZNXAXJE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid?
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 334.60 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 107997954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).