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

C17H25NO3S2 — CID 44581585

IUPAC(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
SMILESCCCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C17H25NO3S2/c1-3-4-13-5-7-14(8-6-13)10-23-11-15(17(20)21)18-16(19)12(2)9-22/h5-8,12,15,22H,3-4,9-11H2,1-2H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1
InChIKeyZSKJDRPLOVJZSR-DOMZBBRYSA-N
MW355.53 g/mol
LogP3.01
Rot. Bonds10

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

(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid (PubChem CID 44581585) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
PubChem CID44581585
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
SMILESCCCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C17H25NO3S2/c1-3-4-13-5-7-14(8-6-13)10-23-11-15(17(20)21)18-16(19)12(2)9-22/h5-8,12,15,22H,3-4,9-11H2,1-2H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1
InChIKeyZSKJDRPLOVJZSR-DOMZBBRYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)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-propylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid (CID 44581585) is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid is CCCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is ZSKJDRPLOVJZSR-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H25NO3S2/c1-3-4-13-5-7-14(8-6-13)10-23-11-15(17(20)21)18-16(19)12(2)9-22/h5-8,12,15,22H,3-4,9-11H2,1-2H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid?
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 355.53 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 44581585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).