3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid

C12H15ClN2O3 — CID 61182598

IUPAC3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1c(Cl)cccc1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-8-9(13)4-3-5-10(8)14-12(18)15(2)7-6-11(16)17/h3-5H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXZTMZVUQUIETHR-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.59
Rot. Bonds4

About 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid

3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 61182598) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID61182598
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1c(Cl)cccc1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-8-9(13)4-3-5-10(8)14-12(18)15(2)7-6-11(16)17/h3-5H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXZTMZVUQUIETHR-UHFFFAOYSA-N
XLogP2.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43135927
2-[(2-bromo-3-chlorophenyl)carbamoyl-methylamino]acetic acid
CID 103480815
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid
CID 122084828
2-[(2-amino-2-oxoethyl)-[(3-chloro-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107437366
5-[(3-chloro-2-methylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931571
3-(3-chloro-2-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986587
N-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxy-3-phenylpropyl]-methylamino]propanamide
CID 124750843

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid (CID 61182598) is 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid is Cc1c(Cl)cccc1NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is XZTMZVUQUIETHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-9(13)4-3-5-10(8)14-12(18)15(2)7-6-11(16)17/h3-5H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid?
3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 270.72 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 61182598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).