3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid

C12H15ClN2O3 — CID 62532266

IUPAC3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c1-15(6-5-11(16)17)12(18)14-8-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyVQBUECKFIHCSHH-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.96
Rot. Bonds5

About 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid

3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid (PubChem CID 62532266) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
PubChem CID62532266
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c1-15(6-5-11(16)17)12(18)14-8-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyVQBUECKFIHCSHH-UHFFFAOYSA-N
XLogP1.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea
CID 110301221
3-[(3-chlorophenyl)methyl]-1-methyl-1-phenylurea
CID 110301228
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
CID 122010578
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
CID 43329847
3-[(3-chlorophenyl)methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]urea
CID 47015060
3-[benzyl(methyl)amino]-N-[(3-chlorophenyl)methyl]propanamide
CID 118607410
3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122012063
3-[(3-chlorophenyl)methyl]-1,1-bis(2-hydroxyethyl)urea
CID 108898653
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
1-benzyl-3-[(3-chlorophenyl)methyl]-1-ethylurea
CID 110301185
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid (CID 62532266) is 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is VQBUECKFIHCSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-15(6-5-11(16)17)12(18)14-8-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid?
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62532266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).