3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid

C13H18N2O4S — CID 103158329

IUPAC3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCOC(CNC(=O)Nc1ccc(SC)cc1)CC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-19-10(7-12(16)17)8-14-13(18)15-9-3-5-11(20-2)6-4-9/h3-6,10H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQFPYOGVAEJMOAL-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.02
Rot. Bonds7

About 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid

3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid (PubChem CID 103158329) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
PubChem CID103158329
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCOC(CNC(=O)Nc1ccc(SC)cc1)CC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-19-10(7-12(16)17)8-14-13(18)15-9-3-5-11(20-2)6-4-9/h3-6,10H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQFPYOGVAEJMOAL-UHFFFAOYSA-N
XLogP2.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-(phenylcarbamoylamino)butanoic acid
CID 103153417
2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158599
4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159557
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 120587425
4-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methoxybutanoic acid
CID 103158622
4-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159652
4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159735
4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 107614382

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid (CID 103158329) is 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid is COC(CNC(=O)Nc1ccc(SC)cc1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The InChIKey is QFPYOGVAEJMOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-10(7-12(16)17)8-14-13(18)15-9-3-5-11(20-2)6-4-9/h3-6,10H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid?
3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103158329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).