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

C15H22N2O3S2 — CID 44581491

IUPAC(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESCN(C)c1ccc(CSC[C@H](NC(=O)CCS)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3S2/c1-17(2)12-5-3-11(4-6-12)9-22-10-13(15(19)20)16-14(18)7-8-21/h3-6,13,21H,7-10H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyRBYXCRIRYYLQCE-ZDUSSCGKSA-N
MW342.49 g/mol
LogP1.88
Rot. Bonds9

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

(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid (PubChem CID 44581491) 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-(3-sulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid
PubChem CID44581491
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESCN(C)c1ccc(CSC[C@H](NC(=O)CCS)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3S2/c1-17(2)12-5-3-11(4-6-12)9-22-10-13(15(19)20)16-14(18)7-8-21/h3-6,13,21H,7-10H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyRBYXCRIRYYLQCE-ZDUSSCGKSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.88
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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Related Compounds

SA-6541
CID 9906720
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CID 663871
FTase Inhibitor II
CID 9842387
2-[4-(2-Amino-3-mercapto-propylamino)-benzoylamino]-4-methylsulfanyl-butyric acid
CID 10450992
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CID 13500800
(4R)-2-(4-acetamidophenyl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 23627598
(4R)-2-(4-acetamidophenyl)-N-pentadecyl-1,3-thiazolidine-4-carboxamide
CID 44433144
(4R)-2-(4-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44433145
(4R)-2-(4-acetamidophenyl)-N-[(Z)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide
CID 44433147
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CID 44581454
(R)-3-(4-(diethylamino)benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581627

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid (CID 44581491) is (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid is CN(C)c1ccc(CSC[C@H](NC(=O)CCS)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid?
The InChIKey is RBYXCRIRYYLQCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-17(2)12-5-3-11(4-6-12)9-22-10-13(15(19)20)16-14(18)7-8-21/h3-6,13,21H,7-10H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid?
(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-(3-sulfanylpropanoylamino)propanoic acid has a molecular weight of 342.49 g/mol, XLogP of 1.88, 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-sulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 44581491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).