2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C13H16Br2N2O3 — CID 61468055

IUPAC2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-6-7(14)4-5-8(9)15/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyMHVNKNSEMDCLJN-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.83
Rot. Bonds3

About 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61468055) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61468055
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-6-7(14)4-5-8(9)15/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyMHVNKNSEMDCLJN-UHFFFAOYSA-N
XLogP3.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
2-amino-N-(2,5-dibromophenyl)-3,3-dimethylbutanamide
CID 76887880
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
1-[(2R)-butan-2-yl]-3-(2,5-dibromophenyl)urea
CID 51945845
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 61468055) is 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)Nc1cc(Br)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is MHVNKNSEMDCLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-6-7(14)4-5-8(9)15/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 408.09 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61468055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).