3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid

C13H13BrClFN2O3 — CID 107614479

IUPAC3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)Nc1c(Cl)cc(F)cc1Br)C1CC1
InChIInChI=1S/C13H13BrClFN2O3/c14-8-3-7(16)4-9(15)12(8)18-13(21)17-10(5-11(19)20)6-1-2-6/h3-4,6,10H,1-2,5H2,(H,19,20)(H2,17,18,21)
InChIKeyYQQUFCYNMZBQMT-UHFFFAOYSA-N
MW379.61 g/mol
LogP3.62
Rot. Bonds5

About 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid

3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid (PubChem CID 107614479) has the molecular formula C13H13BrClFN2O3 and a molecular weight of 379.61 g/mol. Its IUPAC name is 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
PubChem CID107614479
Molecular FormulaC13H13BrClFN2O3
Molecular Weight379.61 g/mol
Exact Mass377.98
IUPAC Name3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)Nc1c(Cl)cc(F)cc1Br)C1CC1
InChIInChI=1S/C13H13BrClFN2O3/c14-8-3-7(16)4-9(15)12(8)18-13(21)17-10(5-11(19)20)6-1-2-6/h3-4,6,10H,1-2,5H2,(H,19,20)(H2,17,18,21)
InChIKeyYQQUFCYNMZBQMT-UHFFFAOYSA-N
XLogP3.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
CID 83079198
3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
CID 107576438
(2R)-4-amino-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829611
3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
CID 82003672
2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107614486
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107614461
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107614553
(2S)-3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841613
N-(2-bromo-6-chloro-4-fluorophenyl)azetidine-3-carboxamide
CID 107611945
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107609255

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid (CID 107614479) is 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid is O=C(O)CC(NC(=O)Nc1c(Cl)cc(F)cc1Br)C1CC1.
What is the InChIKey of 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid?
The InChIKey is YQQUFCYNMZBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN2O3/c14-8-3-7(16)4-9(15)12(8)18-13(21)17-10(5-11(19)20)6-1-2-6/h3-4,6,10H,1-2,5H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid?
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid has a molecular weight of 379.61 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 107614479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).