2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid

C10H13NO4S2 — CID 69098710

IUPAC2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid
SMILESCOC(=O)N(C)C(CSc1cccs1)C(=O)O
InChIInChI=1S/C10H13NO4S2/c1-11(10(14)15-2)7(9(12)13)6-17-8-4-3-5-16-8/h3-5,7H,6H2,1-2H3,(H,12,13)
InChIKeyNUXJFDCSXGTEGC-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.99
Rot. Bonds5

About 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid

2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid (PubChem CID 69098710) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid
PubChem CID69098710
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid
SMILESCOC(=O)N(C)C(CSc1cccs1)C(=O)O
InChIInChI=1S/C10H13NO4S2/c1-11(10(14)15-2)7(9(12)13)6-17-8-4-3-5-16-8/h3-5,7H,6H2,1-2H3,(H,12,13)
InChIKeyNUXJFDCSXGTEGC-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Acetamido-3-thiophen-2-ylsulfanylpropanoic acid
CID 17897226
(2R)-2-acetamido-3-thiophen-2-ylsulfanylpropanoic acid
CID 54346081
2-(Methylamino)-3-thiophen-2-ylsulfanylpropanoic acid
CID 61934259
methyl (2R)-2-[acetyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoate
CID 69098612
(2R)-2-(methylamino)-3-thiophen-2-ylsulfanylpropanoic acid
CID 69098628
(2R)-2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 69098709
Methyl 2-[acetyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoate
CID 71089159
2-Acetamido-3-sulfanylpropanoic acid;thiophene
CID 87648420
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 175180098
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 175755716
4-Methylsulfanyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 43353439
2-[(2-Thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 43355329

Frequently Asked Questions

What is the IUPAC name of 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid (CID 69098710) is 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid is COC(=O)N(C)C(CSc1cccs1)C(=O)O.
What is the InChIKey of 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid?
The InChIKey is NUXJFDCSXGTEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c1-11(10(14)15-2)7(9(12)13)6-17-8-4-3-5-16-8/h3-5,7H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid?
2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 69098710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).