2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid

C13H17NO4S3 — CID 122180364

IUPAC2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
SMILESCSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIInChI=1S/C13H17NO4S3/c1-19-6-4-10(13(18)21-8-12(16)17)14-11(15)7-9-3-2-5-20-9/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyNZHCYWWTEYUPNE-JTQLQIEISA-N
MW347.48 g/mol
LogP1.87
Rot. Bonds9

About 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid

2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid (PubChem CID 122180364) has the molecular formula C13H17NO4S3 and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
PubChem CID122180364
Molecular FormulaC13H17NO4S3
Molecular Weight347.48 g/mol
Exact Mass347.03
IUPAC Name2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
SMILESCSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIInChI=1S/C13H17NO4S3/c1-19-6-4-10(13(18)21-8-12(16)17)14-11(15)7-9-3-2-5-20-9/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyNZHCYWWTEYUPNE-JTQLQIEISA-N
XLogP1.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid (CID 122180364) is 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid is CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O.
What is the InChIKey of 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid?
The InChIKey is NZHCYWWTEYUPNE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO4S3/c1-19-6-4-10(13(18)21-8-12(16)17)14-11(15)7-9-3-2-5-20-9/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid?
2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid has a molecular weight of 347.48 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid is sourced from PubChem (CID 122180364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).