S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate

C22H27NO3S2 — CID 12962730

IUPACS-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
SMILESCSCC[C@@H](CO)NC(=O)[C@@H](CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO3S2/c1-27-13-12-20(15-24)23-21(25)19(14-17-8-4-2-5-9-17)16-28-22(26)18-10-6-3-7-11-18/h2-11,19-20,24H,12-16H2,1H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyQPSZCNYRLXJRAR-UXHICEINSA-N
MW417.60 g/mol
LogP3.65
Rot. Bonds11

About S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate

S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate (PubChem CID 12962730) has the molecular formula C22H27NO3S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
PubChem CID12962730
Molecular FormulaC22H27NO3S2
Molecular Weight417.60 g/mol
Exact Mass417.14
IUPAC NameS-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
SMILESCSCC[C@@H](CO)NC(=O)[C@@H](CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO3S2/c1-27-13-12-20(15-24)23-21(25)19(14-17-8-4-2-5-9-17)16-28-22(26)18-10-6-3-7-11-18/h2-11,19-20,24H,12-16H2,1H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyQPSZCNYRLXJRAR-UXHICEINSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate
CID 20540920
(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
CID 12800380
S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate
CID 20540900
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 91638341
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
CID 139824276
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 139824278
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
CID 19604177
2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid
CID 151724625
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 19604201
(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
CID 89486760
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate?
The IUPAC name of S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate (CID 12962730) is S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate.
What is the SMILES notation for S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate?
The canonical SMILES for S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate is CSCC[C@@H](CO)NC(=O)[C@@H](CSC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate?
The InChIKey is QPSZCNYRLXJRAR-UXHICEINSA-N. The full InChI is InChI=1S/C22H27NO3S2/c1-27-13-12-20(15-24)23-21(25)19(14-17-8-4-2-5-9-17)16-28-22(26)18-10-6-3-7-11-18/h2-11,19-20,24H,12-16H2,1H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate?
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate has a molecular weight of 417.60 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate is sourced from PubChem (CID 12962730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).