(2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide

C20H24N2O4S2 — CID 10788273

IUPAC(2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
SMILESCS(=O)(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C20H24N2O4S2/c1-28(25,26)22-19(15-27-14-17-10-6-3-7-11-17)20(24)21-18(13-23)12-16-8-4-2-5-9-16/h2-11,13,18-19,22H,12,14-15H2,1H3,(H,21,24)/t18-,19+/m0/s1
InChIKeyZWWFTIUCCNWEGY-RBUKOAKNSA-N
MW420.56 g/mol
LogP1.76
Rot. Bonds11

About (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide

(2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide (PubChem CID 10788273) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
PubChem CID10788273
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name(2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
SMILESCS(=O)(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C20H24N2O4S2/c1-28(25,26)22-19(15-27-14-17-10-6-3-7-11-17)20(24)21-18(13-23)12-16-8-4-2-5-9-16/h2-11,13,18-19,22H,12,14-15H2,1H3,(H,21,24)/t18-,19+/m0/s1
InChIKeyZWWFTIUCCNWEGY-RBUKOAKNSA-N
XLogP1.76
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 9547915
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 23646520
Ac-Cys(1)-Ala-Phe-Ile-Met-(1)
CID 71716470
Ac-hPhe-Leu-Ala-LeuVSMe
CID 11556056
Ac-hPhe-Leu-Phe-LeuVSMe
CID 11693148
(S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)pentanamide
CID 23643986
N-[9-Benzyl-6-sec-butyl-12-methyl-3-(2-methylsulfanyl-ethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetraaza-cyclohexadec-15-yl]-acetamide
CID 44392554
Ac-D-Cys(1)-D-Ala-D-Phe-D-aIle-D-Met-(1)
CID 155517105
Ac-D-Cys(1)-D-Ala-D-Leu-D-Leu-D-Phe-(1)
CID 155562027
(R)-2-Methanesulfonylamino-4-methyl-pentanoic acid ((S)-1-benzyl-2-oxo-ethyl)-amide
CID 10759604
(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11090801
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11761229

Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide?
The IUPAC name of (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide (CID 10788273) is (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide.
What is the SMILES notation for (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide?
The canonical SMILES for (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide is CS(=O)(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide?
The InChIKey is ZWWFTIUCCNWEGY-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-28(25,26)22-19(15-27-14-17-10-6-3-7-11-17)20(24)21-18(13-23)12-16-8-4-2-5-9-16/h2-11,13,18-19,22H,12,14-15H2,1H3,(H,21,24)/t18-,19+/m0/s1.
What are the key properties of (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide?
(2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide has a molecular weight of 420.56 g/mol, XLogP of 1.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzylsulfanyl-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 10788273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).