(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate

C13H15BrNO3- — CID 7314882

IUPAC(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1cccc(Br)c1)C(=O)[O-]
InChIInChI=1S/C13H16BrNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1
InChIKeyCIPVQEIYIMCCMM-NSHDSACASA-M
MW313.17 g/mol
LogP1.34
Rot. Bonds5

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

(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate (PubChem CID 7314882) has the molecular formula C13H15BrNO3- and a molecular weight of 313.17 g/mol. Its IUPAC name is (2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
PubChem CID7314882
Molecular FormulaC13H15BrNO3-
Molecular Weight313.17 g/mol
Exact Mass312.02
IUPAC Name(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1cccc(Br)c1)C(=O)[O-]
InChIInChI=1S/C13H16BrNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1
InChIKeyCIPVQEIYIMCCMM-NSHDSACASA-M
XLogP1.34
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
(2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate
CID 7698415
3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 71551040
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate
CID 7095205
(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate
CID 9402257
3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide
CID 163583328
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate (CID 7314882) is (2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1cccc(Br)c1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate?
The InChIKey is CIPVQEIYIMCCMM-NSHDSACASA-M. The full InChI is InChI=1S/C13H16BrNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate?
(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate has a molecular weight of 313.17 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 7314882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).