2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid

C13H17ClN2O4 — CID 62479537

IUPAC2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8-3-4-9(14)7-11(8)16-13(19)15-10(12(17)18)5-6-20-2/h3-4,7,10H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOLPFPCSQMPUASJ-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.26
Rot. Bonds6

About 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid

2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid (PubChem CID 62479537) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
PubChem CID62479537
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8-3-4-9(14)7-11(8)16-13(19)15-10(12(17)18)5-6-20-2/h3-4,7,10H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOLPFPCSQMPUASJ-UHFFFAOYSA-N
XLogP2.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084041
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61243704
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084402
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
2-[(2,3-dichlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480081
methyl 2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3773328
2-[(2-ethylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480074
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]hexanoic acid
CID 61184596
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107627351

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid (CID 62479537) is 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)Nc1cc(Cl)ccc1C)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid?
The InChIKey is OLPFPCSQMPUASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8-3-4-9(14)7-11(8)16-13(19)15-10(12(17)18)5-6-20-2/h3-4,7,10H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid?
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 62479537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).