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

C15H21NO5S3 — CID 44581660

IUPAC(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C15H21NO5S3/c1-10(7-22)14(17)16-13(15(18)19)9-23-8-11-3-5-12(6-4-11)24(2,20)21/h3-6,10,13,22H,7-9H2,1-2H3,(H,16,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyFDBOBPZULQKKBC-MFKMUULPSA-N
MW391.54 g/mol
LogP1.46
Rot. Bonds9

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

(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid (PubChem CID 44581660) has the molecular formula C15H21NO5S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid
PubChem CID44581660
Molecular FormulaC15H21NO5S3
Molecular Weight391.54 g/mol
Exact Mass391.06
IUPAC Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C15H21NO5S3/c1-10(7-22)14(17)16-13(15(18)19)9-23-8-11-3-5-12(6-4-11)24(2,20)21/h3-6,10,13,22H,7-9H2,1-2H3,(H,16,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyFDBOBPZULQKKBC-MFKMUULPSA-N
XLogP1.46
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid (CID 44581660) is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid is C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is FDBOBPZULQKKBC-MFKMUULPSA-N. The full InChI is InChI=1S/C15H21NO5S3/c1-10(7-22)14(17)16-13(15(18)19)9-23-8-11-3-5-12(6-4-11)24(2,20)21/h3-6,10,13,22H,7-9H2,1-2H3,(H,16,17)(H,18,19)/t10-,13+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid?
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 391.54 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-methylsulfonylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 44581660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).