tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate

C22H29NO3S — CID 134880315

IUPACtert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate
SMILESC=S(=O)(c1ccc(C)cc1)[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H29NO3S/c1-16-12-14-19(15-13-16)27(6,25)17(2)20(18-10-8-7-9-11-18)23-21(24)26-22(3,4)5/h7-15,17,20H,6H2,1-5H3,(H,23,24)/t17-,20-,27?/m0/s1
InChIKeyKVZLRMCTEVXOOZ-SYWUMTRJSA-N
MW387.55 g/mol
LogP4.72
Rot. Bonds5

About tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate

tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate (PubChem CID 134880315) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate
PubChem CID134880315
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Nametert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate
SMILESC=S(=O)(c1ccc(C)cc1)[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H29NO3S/c1-16-12-14-19(15-13-16)27(6,25)17(2)20(18-10-8-7-9-11-18)23-21(24)26-22(3,4)5/h7-15,17,20H,6H2,1-5H3,(H,23,24)/t17-,20-,27?/m0/s1
InChIKeyKVZLRMCTEVXOOZ-SYWUMTRJSA-N
XLogP4.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
N-benzyl-2-tosylacetamide
CID 6460081
N-benzyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759101
N-(1-Phenyl-ethyl)-2-p-tolylsulfanyl-acetamide
CID 2890360
2-(benzenesulfonyl)-N-(1-phenylethyl)acetamide
CID 2991833
2-[(4-methylphenyl)sulfonyl]-N-(1-phenylethyl)acetamide
CID 2996195
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1,1-dimethylethyl ester
CID 3039696
(Benzenesulfonylphenylmethyl)carbamic acid tert-butyl ester
CID 9997832
tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-4-fluoro-1-phenyl-3-(2-phenylethylsulfanyl)but-3-en-2-yl]carbamate
CID 44444727
tert-butyl N-[(Z,2S)-4-(benzenesulfonyl)-4-fluoro-1-phenyl-3-(2-phenylethylsulfanyl)but-3-en-2-yl]carbamate
CID 44444728
tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
CID 11152767
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate
CID 25030231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate (CID 134880315) is tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate is C=S(=O)(c1ccc(C)cc1)[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate?
The InChIKey is KVZLRMCTEVXOOZ-SYWUMTRJSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-16-12-14-19(15-13-16)27(6,25)17(2)20(18-10-8-7-9-11-18)23-21(24)26-22(3,4)5/h7-15,17,20H,6H2,1-5H3,(H,23,24)/t17-,20-,27?/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate?
tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate has a molecular weight of 387.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 134880315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).