(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid

C13H15BrClNO3 — CID 114025710

IUPAC(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-7(2)5-11(13(18)19)16-12(17)8-3-4-10(15)9(14)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyDTWIVFSRAALUPX-NSHDSACASA-N
MW348.62 g/mol
LogP3.33
Rot. Bonds5

About (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 114025710) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
PubChem CID114025710
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-7(2)5-11(13(18)19)16-12(17)8-3-4-10(15)9(14)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyDTWIVFSRAALUPX-NSHDSACASA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-chloro-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 103841687
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107998015
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 59813104
N-(1-amino-4-methylpentan-2-yl)-3-bromo-4-chlorobenzamide
CID 114024777
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
3-bromo-4-chloro-N-(1-chloropropan-2-yl)benzamide
CID 107993829
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
3-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103842962
(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832858

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid (CID 114025710) is (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is DTWIVFSRAALUPX-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-7(2)5-11(13(18)19)16-12(17)8-3-4-10(15)9(14)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 348.62 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 114025710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).