benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate

C18H27NO5S — CID 57150767

IUPACbenzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)N(C(=O)OCc1ccccc1)[C@H](C=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C18H27NO5S/c1-17(2,3)19(15(12-20)18(4,5)25(6,22)23)16(21)24-13-14-10-8-7-9-11-14/h7-12,15H,13H2,1-6H3/t15-/m1/s1
InChIKeyGWCVLKJVXBVBRY-OAHLLOKOSA-N
MW369.48 g/mol
LogP2.81
Rot. Bonds6

About benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate

benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 57150767) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID57150767
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Namebenzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)N(C(=O)OCc1ccccc1)[C@H](C=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C18H27NO5S/c1-17(2,3)19(15(12-20)18(4,5)25(6,22)23)16(21)24-13-14-10-8-7-9-11-14/h7-12,15H,13H2,1-6H3/t15-/m1/s1
InChIKeyGWCVLKJVXBVBRY-OAHLLOKOSA-N
XLogP2.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl N-(1-benzofuran-7-yl)-N-tert-butylcarbamate
CID 175480088
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
benzyl N-amino-N-(2-methylsulfonylethyl)carbamate
CID 10492407
benzyl N-(2-amino-3-phenylpropanoyl)-N-tert-butylcarbamate
CID 121493861
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315

Frequently Asked Questions

What is the IUPAC name of benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 57150767) is benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate is CC(C)(C)N(C(=O)OCc1ccccc1)[C@H](C=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GWCVLKJVXBVBRY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-17(2,3)19(15(12-20)18(4,5)25(6,22)23)16(21)24-13-14-10-8-7-9-11-14/h7-12,15H,13H2,1-6H3/t15-/m1/s1.
What are the key properties of benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate?
benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 369.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-tert-butyl-N-[(2R)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57150767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).