tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate

C21H33NO5S — CID 57229751

IUPACtert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate
SMILESCCC(C)C(CS(=O)(=O)[C@H](c1ccccc1)C(C)C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5S/c1-7-15(2)18(22-20(24)27-21(4,5)6)14-28(25,26)19(16(3)13-23)17-11-9-8-10-12-17/h8-13,15-16,18-19H,7,14H2,1-6H3,(H,22,24)/t15?,16?,18?,19-/m0/s1
InChIKeyLWPNUJVKSFOELQ-WEFHOXGESA-N
MW411.56 g/mol
LogP3.92
Rot. Bonds9

About tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate (PubChem CID 57229751) has the molecular formula C21H33NO5S and a molecular weight of 411.56 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate
PubChem CID57229751
Molecular FormulaC21H33NO5S
Molecular Weight411.56 g/mol
Exact Mass411.21
IUPAC Nametert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate
SMILESCCC(C)C(CS(=O)(=O)[C@H](c1ccccc1)C(C)C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5S/c1-7-15(2)18(22-20(24)27-21(4,5)6)14-28(25,26)19(16(3)13-23)17-11-9-8-10-12-17/h8-13,15-16,18-19H,7,14H2,1-6H3,(H,22,24)/t15?,16?,18?,19-/m0/s1
InChIKeyLWPNUJVKSFOELQ-WEFHOXGESA-N
XLogP3.92
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
CID 67674138
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
CID 101158096
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
tert-butyl N-[2-(2-methylpentan-3-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 143420982
tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate
CID 86956665
tert-butyl N-[(2S,3S)-3-methyl-1-[(2-methylphenyl)methylamino]pentan-2-yl]carbamate
CID 142664864
2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid
CID 4059685
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate (CID 57229751) is tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate is CCC(C)C(CS(=O)(=O)[C@H](c1ccccc1)C(C)C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate?
The InChIKey is LWPNUJVKSFOELQ-WEFHOXGESA-N. The full InChI is InChI=1S/C21H33NO5S/c1-7-15(2)18(22-20(24)27-21(4,5)6)14-28(25,26)19(16(3)13-23)17-11-9-8-10-12-17/h8-13,15-16,18-19H,7,14H2,1-6H3,(H,22,24)/t15?,16?,18?,19-/m0/s1.
What are the key properties of tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate has a molecular weight of 411.56 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate is sourced from PubChem (CID 57229751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).