(2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid

C12H15NO5S2 — CID 129469494

IUPAC(2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H](CC2CC2)C(=O)O)s1
InChIInChI=1S/C12H15NO5S2/c1-20(17,18)10-5-4-9(19-10)11(14)13-8(12(15)16)6-7-2-3-7/h4-5,7-8H,2-3,6H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyJUFWNIMXJBQCMD-QMMMGPOBSA-N
MW317.39 g/mol
LogP1.13
Rot. Bonds6

About (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid

(2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 129469494) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID129469494
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name(2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H](CC2CC2)C(=O)O)s1
InChIInChI=1S/C12H15NO5S2/c1-20(17,18)10-5-4-9(19-10)11(14)13-8(12(15)16)6-7-2-3-7/h4-5,7-8H,2-3,6H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyJUFWNIMXJBQCMD-QMMMGPOBSA-N
XLogP1.13
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid (CID 129469494) is (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid is CS(=O)(=O)c1ccc(C(=O)N[C@@H](CC2CC2)C(=O)O)s1.
What is the InChIKey of (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is JUFWNIMXJBQCMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-20(17,18)10-5-4-9(19-10)11(14)13-8(12(15)16)6-7-2-3-7/h4-5,7-8H,2-3,6H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid?
(2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 129469494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).