2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H17BrN2O3 — CID 107812985

IUPAC2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(Br)c(N)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)10(12(18)19)16-11(17)7-4-5-8(14)9(15)6-7/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySZUJUNXDVPXCSX-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.26
Rot. Bonds3

About 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid

2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 107812985) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID107812985
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(Br)c(N)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)10(12(18)19)16-11(17)7-4-5-8(14)9(15)6-7/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySZUJUNXDVPXCSX-UHFFFAOYSA-N
XLogP2.26
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103388
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43467734
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid
CID 107813342
3-amino-4-bromo-N-(1-phenylethyl)benzamide
CID 61090554
(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid
CID 103870959
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926824
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 107812985) is 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)c1ccc(Br)c(N)c1)C(=O)O.
What is the InChIKey of 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is SZUJUNXDVPXCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)10(12(18)19)16-11(17)7-4-5-8(14)9(15)6-7/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid?
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107812985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).