(3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid

C10H13NO3S — CID 97049429

IUPAC(3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
SMILESCc1cscc1C(=O)N[C@@H](C)CC(=O)O
InChIInChI=1S/C10H13NO3S/c1-6-4-15-5-8(6)10(14)11-7(2)3-9(12)13/h4-5,7H,3H2,1-2H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyIIGDGSNMNQALNN-ZETCQYMHSA-N
MW227.28 g/mol
LogP1.65
Rot. Bonds4

About (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid

(3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid (PubChem CID 97049429) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
PubChem CID97049429
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
SMILESCc1cscc1C(=O)N[C@@H](C)CC(=O)O
InChIInChI=1S/C10H13NO3S/c1-6-4-15-5-8(6)10(14)11-7(2)3-9(12)13/h4-5,7H,3H2,1-2H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyIIGDGSNMNQALNN-ZETCQYMHSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid?
The IUPAC name of (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid (CID 97049429) is (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid is Cc1cscc1C(=O)N[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid?
The InChIKey is IIGDGSNMNQALNN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-6-4-15-5-8(6)10(14)11-7(2)3-9(12)13/h4-5,7H,3H2,1-2H3,(H,11,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid?
(3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methylthiophene-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 97049429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).