(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H15BrN2O5 — CID 61144118

IUPAC(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-13(2,3)10(12(18)19)15-11(17)7-4-5-8(14)9(6-7)16(20)21/h4-6,10H,1-3H3,(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyJEHAYWHSEOVAIP-SNVBAGLBSA-N
MW359.18 g/mol
LogP2.59
Rot. Bonds4

About (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61144118) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61144118
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-13(2,3)10(12(18)19)15-11(17)7-4-5-8(14)9(6-7)16(20)21/h4-6,10H,1-3H3,(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyJEHAYWHSEOVAIP-SNVBAGLBSA-N
XLogP2.59
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103388
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926545
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141907
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 61144118) is (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is JEHAYWHSEOVAIP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-13(2,3)10(12(18)19)15-11(17)7-4-5-8(14)9(6-7)16(20)21/h4-6,10H,1-3H3,(H,15,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 359.18 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61144118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).