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

C17H26N2O3S2 — CID 44581453

IUPAC(2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CCSCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C17H26N2O3S2/c1-12(10-23)16(20)18-15(17(21)22)8-9-24-11-13-4-6-14(7-5-13)19(2)3/h4-7,12,15,23H,8-11H2,1-3H3,(H,18,20)(H,21,22)/t12-,15+/m1/s1
InChIKeyOHBQNNCIMPPZGY-DOMZBBRYSA-N
MW370.54 g/mol
LogP2.51
Rot. Bonds10

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

(2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid (PubChem CID 44581453) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid
PubChem CID44581453
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC Name(2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CCSCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C17H26N2O3S2/c1-12(10-23)16(20)18-15(17(21)22)8-9-24-11-13-4-6-14(7-5-13)19(2)3/h4-7,12,15,23H,8-11H2,1-3H3,(H,18,20)(H,21,22)/t12-,15+/m1/s1
InChIKeyOHBQNNCIMPPZGY-DOMZBBRYSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic 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
(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
(2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid
CID 137398861
(S)-4-Methylsulfanyl-2-(3-o-tolyl-ureido)-butyric acid
CID 2031105
Pirfenidone-N-acetylcysteine adduct
CID 156012091
methyl N-[(4-methylphenyl)carbamoyl]-L-methioninate
CID 663777

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid (CID 44581453) is (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid is C[C@H](CS)C(=O)N[C@@H](CCSCc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid?
The InChIKey is OHBQNNCIMPPZGY-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-12(10-23)16(20)18-15(17(21)22)8-9-24-11-13-4-6-14(7-5-13)19(2)3/h4-7,12,15,23H,8-11H2,1-3H3,(H,18,20)(H,21,22)/t12-,15+/m1/s1.
What are the key properties of (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid?
(2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid has a molecular weight of 370.54 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 44581453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).