3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid

C11H16N2O4S — CID 81082268

IUPAC3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid
SMILESCOCC(NC(=O)NCc1cscc1C)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7-5-18-6-8(7)3-12-11(16)13-9(4-17-2)10(14)15/h5-6,9H,3-4H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyGHDXJJSEFNIEPC-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.96
Rot. Bonds6

About 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid

3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 81082268) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID81082268
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid
SMILESCOCC(NC(=O)NCc1cscc1C)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7-5-18-6-8(7)3-12-11(16)13-9(4-17-2)10(14)15/h5-6,9H,3-4H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyGHDXJJSEFNIEPC-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-3-methoxypropanoic acid
CID 81082349
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid
CID 81080977
3-methoxy-2-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405671
(2S)-2-amino-N-[(4-methylthiophen-3-yl)methyl]-2-phenylacetamide
CID 104898150
2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid
CID 115431290
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094
3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 81084969
2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid
CID 81085801
3-methoxy-2-[[1-(2-methylpropyl)cyclopentyl]methylcarbamoylamino]propanoic acid
CID 81085411
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
CID 106039755

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid (CID 81082268) is 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid is COCC(NC(=O)NCc1cscc1C)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is GHDXJJSEFNIEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7-5-18-6-8(7)3-12-11(16)13-9(4-17-2)10(14)15/h5-6,9H,3-4H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid?
3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 81082268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).