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

C16H24N2O3S2 — CID 44581492

IUPAC(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid
SMILESCC(S)CC(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3S2/c1-11(22)8-15(19)17-14(16(20)21)10-23-9-12-4-6-13(7-5-12)18(2)3/h4-7,11,14,22H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1
InChIKeyNWXSGAQNPXAQNF-IAXJKZSUSA-N
MW356.51 g/mol
LogP2.26
Rot. Bonds9

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

(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid (PubChem CID 44581492) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid
PubChem CID44581492
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC Name(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid
SMILESCC(S)CC(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3S2/c1-11(22)8-15(19)17-14(16(20)21)10-23-9-12-4-6-13(7-5-12)18(2)3/h4-7,11,14,22H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1
InChIKeyNWXSGAQNPXAQNF-IAXJKZSUSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.26
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-(3-sulfanylbutanoylamino)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-(3-sulfanylbutanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid (CID 44581492) is (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid is CC(S)CC(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid?
The InChIKey is NWXSGAQNPXAQNF-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-11(22)8-15(19)17-14(16(20)21)10-23-9-12-4-6-13(7-5-12)18(2)3/h4-7,11,14,22H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1.
What are the key properties of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid?
(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylbutanoylamino)propanoic acid has a molecular weight of 356.51 g/mol, XLogP of 2.26, 9 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-(3-sulfanylbutanoylamino)propanoic acid is sourced from PubChem (CID 44581492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).