(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H15BrN2O5 — CID 103926545

IUPAC(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-13(2,3)10(12(18)19)15-11(17)7-4-8(14)6-9(5-7)16(20)21/h4-6,10H,1-3H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyTWDOSTZDXBRNFR-JTQLQIEISA-N
MW359.18 g/mol
LogP2.59
Rot. Bonds4

About (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 103926545) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID103926545
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-13(2,3)10(12(18)19)15-11(17)7-4-8(14)6-9(5-7)16(20)21/h4-6,10H,1-3H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyTWDOSTZDXBRNFR-JTQLQIEISA-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-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide
CID 114010023
3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 103820509
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353006
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide
CID 113275611
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 103926545) is (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)c1cc(Br)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is TWDOSTZDXBRNFR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-13(2,3)10(12(18)19)15-11(17)7-4-8(14)6-9(5-7)16(20)21/h4-6,10H,1-3H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(3-bromo-5-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 (2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103926545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).