5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid

C15H22N2O4 — CID 104686299

IUPAC5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCOc1cccc(CNC(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-11(14(18)19)5-4-8-16-15(20)17-10-12-6-3-7-13(9-12)21-2/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyZYFJJVAFDNYSNH-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.00
Rot. Bonds8

About 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid

5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid (PubChem CID 104686299) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid
PubChem CID104686299
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCOc1cccc(CNC(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-11(14(18)19)5-4-8-16-15(20)17-10-12-6-3-7-13(9-12)21-2/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyZYFJJVAFDNYSNH-UHFFFAOYSA-N
XLogP2.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.00
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

1-(2-aminoethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 117235446
N-[(3-methoxyphenyl)methyl]-2-methylhexanamide
CID 163830422
1-(2-fluoroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 59778690
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea
CID 38270007
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 106900476
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 104686194
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
1-[2-(3-hydroxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60602886
1-[1-(3-methoxyphenyl)propan-2-yl]-3-(4-methylpentyl)urea
CID 86943125

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid (CID 104686299) is 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid is COc1cccc(CNC(=O)NCCCC(C)C(=O)O)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The InChIKey is ZYFJJVAFDNYSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(14(18)19)5-4-8-16-15(20)17-10-12-6-3-7-13(9-12)21-2/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid?
5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).