2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid

C15H22N2O4 — CID 81086394

IUPAC2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)Nc1cccc(C)c1C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10-6-4-7-12(11(10)2)16-15(20)17-13(14(18)19)8-5-9-21-3/h4,6-7,13H,5,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyXITALIUTQYZCGJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.30
Rot. Bonds7

About 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid

2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid (PubChem CID 81086394) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
PubChem CID81086394
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)Nc1cccc(C)c1C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10-6-4-7-12(11(10)2)16-15(20)17-13(14(18)19)8-5-9-21-3/h4,6-7,13H,5,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyXITALIUTQYZCGJ-UHFFFAOYSA-N
XLogP2.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107627351
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
2-[(5-chloro-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084041
5-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 81082252
2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084242
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084402
2-[(2-ethylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480074
2-[(2,3-dichlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480081
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 107529838
5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 81086092

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid (CID 81086394) is 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid is COCCCC(NC(=O)Nc1cccc(C)c1C)C(=O)O.
What is the InChIKey of 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid?
The InChIKey is XITALIUTQYZCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-6-4-7-12(11(10)2)16-15(20)17-13(14(18)19)8-5-9-21-3/h4,6-7,13H,5,8-9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid?
2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid is sourced from PubChem (CID 81086394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).