(2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid

C12H12BrFN2O5 — CID 119360700

IUPAC(2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1Br)C(=O)O
InChIInChI=1S/C12H12BrFN2O5/c1-5(2)10(12(18)19)15-11(17)7-3-6(14)4-8(9(7)13)16(20)21/h3-5,10H,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyVPPFMUMWOGFOEZ-JTQLQIEISA-N
MW363.14 g/mol
LogP2.34
Rot. Bonds5

About (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 119360700) has the molecular formula C12H12BrFN2O5 and a molecular weight of 363.14 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
PubChem CID119360700
Molecular FormulaC12H12BrFN2O5
Molecular Weight363.14 g/mol
Exact Mass361.99
IUPAC Name(2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1Br)C(=O)O
InChIInChI=1S/C12H12BrFN2O5/c1-5(2)10(12(18)19)15-11(17)7-3-6(14)4-8(9(7)13)16(20)21/h3-5,10H,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyVPPFMUMWOGFOEZ-JTQLQIEISA-N
XLogP2.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 52.34
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

(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 122111192
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 119209558
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 119193388
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-butan-2-ylamino]acetic acid
CID 119954784
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid (CID 119360700) is (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is VPPFMUMWOGFOEZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12BrFN2O5/c1-5(2)10(12(18)19)15-11(17)7-3-6(14)4-8(9(7)13)16(20)21/h3-5,10H,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 363.14 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).