4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid

C14H18N2O6 — CID 122087871

IUPAC4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
SMILESCOC(=O)c1cc(OC)ccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H18N2O6/c1-21-9-5-6-11(10(8-9)13(19)22-2)16-14(20)15-7-3-4-12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,15,16,20)
InChIKeyFYIOYJZLILNPCY-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.47
Rot. Bonds7

About 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid

4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid (PubChem CID 122087871) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
PubChem CID122087871
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
SMILESCOC(=O)c1cc(OC)ccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H18N2O6/c1-21-9-5-6-11(10(8-9)13(19)22-2)16-14(20)15-7-3-4-12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,15,16,20)
InChIKeyFYIOYJZLILNPCY-UHFFFAOYSA-N
XLogP1.47
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
4-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122095047
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 115412131
1-(3-hydroxypropyl)-3-(4-methoxy-2-methylphenyl)urea
CID 110933093
4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
3-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 122079532
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848
4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 122078035
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid (CID 122087871) is 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid is COC(=O)c1cc(OC)ccc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The InChIKey is FYIOYJZLILNPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-21-9-5-6-11(10(8-9)13(19)22-2)16-14(20)15-7-3-4-12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,15,16,20).
What are the key properties of 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122087871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).