2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C15H21BrN2O3 — CID 61193488

IUPAC2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H21BrN2O3/c1-8-6-10(16)7-9(2)11(8)17-14(21)18-12(13(19)20)15(3,4)5/h6-7,12H,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyWMLYNXSINJWODA-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.69
Rot. Bonds3

About 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61193488) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61193488
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H21BrN2O3/c1-8-6-10(16)7-9(2)11(8)17-14(21)18-12(13(19)20)15(3,4)5/h6-7,12H,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyWMLYNXSINJWODA-UHFFFAOYSA-N
XLogP3.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874
(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965677
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83077965
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928212
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 61193488) is 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is Cc1cc(Br)cc(C)c1NC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is WMLYNXSINJWODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-8-6-10(16)7-9(2)11(8)17-14(21)18-12(13(19)20)15(3,4)5/h6-7,12H,1-5H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61193488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).