2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H18N2O4S — CID 3326622

IUPAC2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(NC(=O)NC(CCSC)C(=O)O)c1
InChIInChI=1S/C13H18N2O4S/c1-19-10-5-3-4-9(8-10)14-13(18)15-11(12(16)17)6-7-20-2/h3-5,8,11H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyDFGWUSYPMUKIGE-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.02
Rot. Bonds7

About 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 3326622) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID3326622
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(NC(=O)NC(CCSC)C(=O)O)c1
InChIInChI=1S/C13H18N2O4S/c1-19-10-5-3-4-9(8-10)14-13(18)15-11(12(16)17)6-7-20-2/h3-5,8,11H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyDFGWUSYPMUKIGE-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

2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
(2S)-5-amino-2-[(3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61200031
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108867844
(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
4-chloro-N-[1-(3-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51065776

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 3326622) is 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is COc1cccc(NC(=O)NC(CCSC)C(=O)O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DFGWUSYPMUKIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-10-5-3-4-9(8-10)14-13(18)15-11(12(16)17)6-7-20-2/h3-5,8,11H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic 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 2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3326622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).