2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C13H16BrClN2O3 — CID 103480819

IUPAC2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1cccc(Cl)c1Br)C(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-8-6-4-5-7(15)9(8)14/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyBBKNWUPTXCIYDP-UHFFFAOYSA-N
MW363.64 g/mol
LogP3.72
Rot. Bonds3

About 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 103480819) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID103480819
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1cccc(Cl)c1Br)C(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-8-6-4-5-7(15)9(8)14/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyBBKNWUPTXCIYDP-UHFFFAOYSA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928212
(2R)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927583
(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
(2S)-2-[(2-chloro-6-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877889
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 103480767
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857
1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758
3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 103480805
5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 103480866
N-(2-bromo-3-chlorophenyl)-2-methylpropanamide
CID 103479781
(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61182098

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 103480819) is 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)Nc1cccc(Cl)c1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is BBKNWUPTXCIYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-8-6-4-5-7(15)9(8)14/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 363.64 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103480819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).