3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid

C11H16N2O4S — CID 81080977

IUPAC3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid
SMILESCOCC(NC(=O)NC(C)c1ccsc1)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7(8-3-4-18-6-8)12-11(16)13-9(5-17-2)10(14)15/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyVMWUFPMJRYBHOF-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.21
Rot. Bonds6

About 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid

3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid (PubChem CID 81080977) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid
PubChem CID81080977
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid
SMILESCOCC(NC(=O)NC(C)c1ccsc1)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7(8-3-4-18-6-8)12-11(16)13-9(5-17-2)10(14)15/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyVMWUFPMJRYBHOF-UHFFFAOYSA-N
XLogP1.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-hydroxy-3-(1-thiophen-3-ylethyl)urea
CID 23821299
3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 55127095
3-methoxy-2-(thiophen-3-ylamino)propanoic acid
CID 103255779
2-[2-oxo-2-(1-thiophen-3-ylethylamino)ethoxy]acetic acid
CID 62841517
2-chloro-N-(1-thiophen-3-ylethyl)acetamide
CID 62842251
2-[(1-thiophen-3-ylethylcarbamoylamino)methyl]pentanoic acid
CID 65221822
1-(1-thiophen-3-ylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655677
(2S,3S)-2-amino-3-methyl-N-(1-thiophen-3-ylethyl)pentanamide
CID 62844569
2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084433
2-[4-(1-thiophen-3-ylethylcarbamoylamino)phenyl]acetic acid
CID 62844073
(2S)-3-methoxy-2-methyl-1-[4-[(1R)-1-thiophen-3-ylethyl]piperazin-1-yl]propan-1-one
CID 99625769
2-(tert-butylamino)-N-(1-thiophen-3-ylethyl)acetamide
CID 79257384

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid (CID 81080977) is 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid is COCC(NC(=O)NC(C)c1ccsc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid?
The InChIKey is VMWUFPMJRYBHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7(8-3-4-18-6-8)12-11(16)13-9(5-17-2)10(14)15/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid?
3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 81080977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).