(2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid

C10H13NO3S2 — CID 40542948

IUPAC(2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C10H13NO3S2/c1-15-6-4-7(10(13)14)11-9(12)8-3-2-5-16-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyGTPDHYQKBSCXAP-ZETCQYMHSA-N
MW259.35 g/mol
LogP1.68
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid (PubChem CID 40542948) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid
PubChem CID40542948
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name(2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C10H13NO3S2/c1-15-6-4-7(10(13)14)11-9(12)8-3-2-5-16-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyGTPDHYQKBSCXAP-ZETCQYMHSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid (CID 40542948) is (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid is CSCC[C@H](NC(=O)c1cccs1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid?
The InChIKey is GTPDHYQKBSCXAP-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO3S2/c1-15-6-4-7(10(13)14)11-9(12)8-3-2-5-16-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(thiophene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 40542948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).