(2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

C15H21NO3S3 — CID 44581659

IUPAC(2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCSc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C15H21NO3S3/c1-10(7-20)14(17)16-13(15(18)19)9-22-8-11-3-5-12(21-2)6-4-11/h3-6,10,13,20H,7-9H2,1-2H3,(H,16,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyGUVQXFFNMGCNPF-MFKMUULPSA-N
MW359.54 g/mol
LogP2.78
Rot. Bonds9

About (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

(2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581659) has the molecular formula C15H21NO3S3 and a molecular weight of 359.54 g/mol. Its IUPAC name is (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581659
Molecular FormulaC15H21NO3S3
Molecular Weight359.54 g/mol
Exact Mass359.07
IUPAC Name(2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCSc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C15H21NO3S3/c1-10(7-20)14(17)16-13(15(18)19)9-22-8-11-3-5-12(21-2)6-4-11/h3-6,10,13,20H,7-9H2,1-2H3,(H,16,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyGUVQXFFNMGCNPF-MFKMUULPSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581659) is (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is CSc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is GUVQXFFNMGCNPF-MFKMUULPSA-N. The full InChI is InChI=1S/C15H21NO3S3/c1-10(7-20)14(17)16-13(15(18)19)9-22-8-11-3-5-12(21-2)6-4-11/h3-6,10,13,20H,7-9H2,1-2H3,(H,16,17)(H,18,19)/t10-,13+/m1/s1.
What are the key properties of (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 359.54 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).