3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid

C13H14BrClN2O3 — CID 82003672

IUPAC3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)Nc1cc(Br)ccc1Cl)C1CC1
InChIInChI=1S/C13H14BrClN2O3/c14-8-3-4-9(15)11(5-8)17-13(20)16-10(6-12(18)19)7-1-2-7/h3-5,7,10H,1-2,6H2,(H,18,19)(H2,16,17,20)
InChIKeyVHZRYIWKRUNOPL-UHFFFAOYSA-N
MW361.62 g/mol
LogP3.48
Rot. Bonds5

About 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid

3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid (PubChem CID 82003672) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
PubChem CID82003672
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)Nc1cc(Br)ccc1Cl)C1CC1
InChIInChI=1S/C13H14BrClN2O3/c14-8-3-4-9(15)11(5-8)17-13(20)16-10(6-12(18)19)7-1-2-7/h3-5,7,10H,1-2,6H2,(H,18,19)(H2,16,17,20)
InChIKeyVHZRYIWKRUNOPL-UHFFFAOYSA-N
XLogP3.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932
3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
CID 107576438
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
CID 107614479
3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
CID 83079198
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
1-(5-bromo-2-chlorophenyl)-3-(4-hydroxycyclohexyl)urea
CID 56824183
1-(5-bromo-2-chlorophenyl)-3-ethylurea
CID 60981700
N-(5-bromo-2-chlorophenyl)-2-cyclobutylacetamide
CID 103707266
1-(5-bromo-2-chlorophenyl)-3-propylurea
CID 55027920

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid (CID 82003672) is 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid is O=C(O)CC(NC(=O)Nc1cc(Br)ccc1Cl)C1CC1.
What is the InChIKey of 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid?
The InChIKey is VHZRYIWKRUNOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c14-8-3-4-9(15)11(5-8)17-13(20)16-10(6-12(18)19)7-1-2-7/h3-5,7,10H,1-2,6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid?
3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid has a molecular weight of 361.62 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 82003672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).