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

C16H24N2O3S2 — CID 44581452

IUPAC(2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3S2/c1-11(8-22)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-/m1/s1
InChIKeyHLSVAMGQMKPXOP-BXUZGUMPSA-N
MW356.51 g/mol
LogP2.12
Rot. Bonds9

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

(2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581452) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581452
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC Name(2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3S2/c1-11(8-22)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-/m1/s1
InChIKeyHLSVAMGQMKPXOP-BXUZGUMPSA-N
XLogP2.12
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 ≤ 52.12
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 (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

SA-6541
CID 9906720
H-Cys-4-Abz-Met-OH
CID 9842387
N-[(4-methylphenyl)carbamoyl]-L-methionine
CID 663871
2-[4-(2-Amino-3-mercapto-propylamino)-benzoylamino]-4-methylsulfanyl-butyric acid
CID 10450992
2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-methylsulfanyl-butyric acid
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
(R)-3-(4-(dimethylamino)benzylthio)-2-(2-mercaptoacetamido)propanoic acid
CID 44581454
(R)-3-(4-(diethylamino)benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581627
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-nitrobenzylthio)propanoic acid
CID 44581658

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581452) is (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](CS)C(=O)N[C@H](CSCc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is HLSVAMGQMKPXOP-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-11(8-22)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-/m1/s1.
What are the key properties of (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 356.51 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).