3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid

C12H18N2O4S — CID 103158614

IUPAC3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCOC(CNC(=O)N(C)Cc1ccsc1)CC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-14(7-9-3-4-19-8-9)12(17)13-6-10(18-2)5-11(15)16/h3-4,8,10H,5-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyNAWXFDYCHRRDII-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.38
Rot. Bonds7

About 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid

3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 103158614) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID103158614
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCOC(CNC(=O)N(C)Cc1ccsc1)CC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-14(7-9-3-4-19-8-9)12(17)13-6-10(18-2)5-11(15)16/h3-4,8,10H,5-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyNAWXFDYCHRRDII-UHFFFAOYSA-N
XLogP1.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 103158759
3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
3-methoxy-4-[[methyl(phenyl)carbamoyl]amino]butanoic acid
CID 103158245
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 115574006
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204
(2R)-4-hydroxy-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 107826201
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43528496
3-methoxy-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]butanoic acid
CID 103158193
4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-3-methoxybutanoic acid
CID 103159424

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid (CID 103158614) is 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid is COC(CNC(=O)N(C)Cc1ccsc1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is NAWXFDYCHRRDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-14(7-9-3-4-19-8-9)12(17)13-6-10(18-2)5-11(15)16/h3-4,8,10H,5-7H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 103158614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).