3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid

C12H15ClN2O3 — CID 61192554

IUPAC3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O3/c1-8(6-11(16)17)15-12(18)14-7-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyLWIVYKPFHHERSX-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.00
Rot. Bonds5

About 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid

3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid (PubChem CID 61192554) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid
PubChem CID61192554
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O3/c1-8(6-11(16)17)15-12(18)14-7-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyLWIVYKPFHHERSX-UHFFFAOYSA-N
XLogP2.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189759
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 83193742
3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 62826590
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea
CID 107653534
1-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272
1-benzyl-3-butan-2-ylurea
CID 10512480
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
5-[2-(4-chlorophenyl)ethylcarbamoylamino]hexanoic acid
CID 82847209
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid (CID 61192554) is 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid?
The InChIKey is LWIVYKPFHHERSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8(6-11(16)17)15-12(18)14-7-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid?
3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid has a molecular weight of 270.72 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61192554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).