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

C11H12BrClN2O3 — CID 62907932

IUPAC3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1cc(Br)ccc1Cl
InChIInChI=1S/C11H12BrClN2O3/c1-6(4-10(16)17)14-11(18)15-9-5-7(12)2-3-8(9)13/h2-3,5-6H,4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyCOJOVEPSZJRDHZ-UHFFFAOYSA-N
MW335.59 g/mol
LogP3.09
Rot. Bonds4

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

3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid (PubChem CID 62907932) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is 3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
PubChem CID62907932
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC Name3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1cc(Br)ccc1Cl
InChIInChI=1S/C11H12BrClN2O3/c1-6(4-10(16)17)14-11(18)15-9-5-7(12)2-3-8(9)13/h2-3,5-6H,4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyCOJOVEPSZJRDHZ-UHFFFAOYSA-N
XLogP3.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
CID 82003672
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-ethylurea
CID 60981700
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
1-[(2R)-butan-2-yl]-3-(2,5-dibromophenyl)urea
CID 51945845
1-(5-bromo-2-chlorophenyl)-3-propylurea
CID 55027920
1-(2,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023669
ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate
CID 96542158

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid (CID 62907932) is 3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)Nc1cc(Br)ccc1Cl.
What is the InChIKey of 3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid?
The InChIKey is COJOVEPSZJRDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-6(4-10(16)17)14-11(18)15-9-5-7(12)2-3-8(9)13/h2-3,5-6H,4H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid?
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid has a molecular weight of 335.59 g/mol, XLogP of 3.09, 4 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]butanoic acid is sourced from PubChem (CID 62907932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).