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

C15H22N2O3S2 — CID 44581490

IUPAC(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@@H](S)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3S2/c1-10(21)14(18)16-13(15(19)20)9-22-8-11-4-6-12(7-5-11)17(2)3/h4-7,10,13,21H,8-9H2,1-3H3,(H,16,18)(H,19,20)/t10-,13+/m1/s1
InChIKeyDUGBMGNBJJXSSI-MFKMUULPSA-N
MW342.49 g/mol
LogP1.87
Rot. Bonds8

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

(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581490) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581490
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@@H](S)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3S2/c1-10(21)14(18)16-13(15(19)20)9-22-8-11-4-6-12(7-5-11)17(2)3/h4-7,10,13,21H,8-9H2,1-3H3,(H,16,18)(H,19,20)/t10-,13+/m1/s1
InChIKeyDUGBMGNBJJXSSI-MFKMUULPSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid (CID 44581490) is (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid is C[C@@H](S)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is DUGBMGNBJJXSSI-MFKMUULPSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-10(21)14(18)16-13(15(19)20)9-22-8-11-4-6-12(7-5-11)17(2)3/h4-7,10,13,21H,8-9H2,1-3H3,(H,16,18)(H,19,20)/t10-,13+/m1/s1.
What are the key properties of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 342.49 g/mol, XLogP of 1.87, 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-[[(2R)-2-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).