methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate

C12H23NO5S — CID 162425774

IUPACmethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate
SMILESCOC(=O)C(CS(C)=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5S/c1-8(13-11(15)18-12(2,3)4)9(7-19(6)16)10(14)17-5/h8-9H,7H2,1-6H3,(H,13,15)/t8-,9?,19?/m1/s1
InChIKeyPRPKWVWNKNEADU-PEXBRIMZSA-N
MW293.39 g/mol
LogP1.07
Rot. Bonds5

About methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate

methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate (PubChem CID 162425774) has the molecular formula C12H23NO5S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate
PubChem CID162425774
Molecular FormulaC12H23NO5S
Molecular Weight293.39 g/mol
Exact Mass293.13
IUPAC Namemethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate
SMILESCOC(=O)C(CS(C)=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5S/c1-8(13-11(15)18-12(2,3)4)9(7-19(6)16)10(14)17-5/h8-9H,7H2,1-6H3,(H,13,15)/t8-,9?,19?/m1/s1
InChIKeyPRPKWVWNKNEADU-PEXBRIMZSA-N
XLogP1.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfinylpropanoate
CID 10912419
methyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76779344
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate
CID 72673259
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834
tert-butyl N-[(2S,3S)-4-amino-3-methyl-4-oxobutan-2-yl]carbamate
CID 130935417
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate?
The IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate (CID 162425774) is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate.
What is the SMILES notation for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate?
The canonical SMILES for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate is COC(=O)C(CS(C)=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate?
The InChIKey is PRPKWVWNKNEADU-PEXBRIMZSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-8(13-11(15)18-12(2,3)4)9(7-19(6)16)10(14)17-5/h8-9H,7H2,1-6H3,(H,13,15)/t8-,9?,19?/m1/s1.
What are the key properties of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate?
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate has a molecular weight of 293.39 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate is sourced from PubChem (CID 162425774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).