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

C15H19NO4S2 — CID 134152169

IUPAC2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid
SMILESCSCC[C@H](NC(=O)Cc1ccccc1)C(=O)SCC(=O)O
InChIInChI=1S/C15H19NO4S2/c1-21-8-7-12(15(20)22-10-14(18)19)16-13(17)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyJYHICKNSBGBRHY-LBPRGKRZSA-N
MW341.45 g/mol
LogP1.81
Rot. Bonds9

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

2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid (PubChem CID 134152169) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid
PubChem CID134152169
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC Name2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid
SMILESCSCC[C@H](NC(=O)Cc1ccccc1)C(=O)SCC(=O)O
InChIInChI=1S/C15H19NO4S2/c1-21-8-7-12(15(20)22-10-14(18)19)16-13(17)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyJYHICKNSBGBRHY-LBPRGKRZSA-N
XLogP1.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenylacetyl)amino]butanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid (CID 134152169) is 2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid is CSCC[C@H](NC(=O)Cc1ccccc1)C(=O)SCC(=O)O.
What is the InChIKey of 2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid?
The InChIKey is JYHICKNSBGBRHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-21-8-7-12(15(20)22-10-14(18)19)16-13(17)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid?
2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid has a molecular weight of 341.45 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid is sourced from PubChem (CID 134152169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).