(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid

C14H20N2O3S2 — CID 44581454

IUPAC(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid
SMILESCN(C)c1ccc(CSC[C@H](NC(=O)CS)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3S2/c1-16(2)11-5-3-10(4-6-11)8-21-9-12(14(18)19)15-13(17)7-20/h3-6,12,20H,7-9H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyJQWOOYHQTRGTRB-LBPRGKRZSA-N
MW328.46 g/mol
LogP1.49
Rot. Bonds8

About (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid

(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid (PubChem CID 44581454) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid
PubChem CID44581454
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid
SMILESCN(C)c1ccc(CSC[C@H](NC(=O)CS)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3S2/c1-16(2)11-5-3-10(4-6-11)8-21-9-12(14(18)19)15-13(17)7-20/h3-6,12,20H,7-9H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyJQWOOYHQTRGTRB-LBPRGKRZSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]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)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid?
The IUPAC name of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid (CID 44581454) is (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid is CN(C)c1ccc(CSC[C@H](NC(=O)CS)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid?
The InChIKey is JQWOOYHQTRGTRB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-16(2)11-5-3-10(4-6-11)8-21-9-12(14(18)19)15-13(17)7-20/h3-6,12,20H,7-9H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid?
(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid has a molecular weight of 328.46 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-sulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 44581454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).