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

C11H21NO4 — CID 11031717

IUPACmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C11H21NO4/c1-7(2)8(9(13)15-6)12-10(14)16-11(3,4)5/h7-8H,1-6H3,(H,12,14)/t8-/m0/s1
InChIKeyXCJLIYKAMLUDGN-QMMMGPOBSA-N
MW231.29 g/mol
LogP1.71
Rot. Bonds3

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

methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11031717) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID11031717
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C11H21NO4/c1-7(2)8(9(13)15-6)12-10(14)16-11(3,4)5/h7-8H,1-6H3,(H,12,14)/t8-/m0/s1
InChIKeyXCJLIYKAMLUDGN-QMMMGPOBSA-N
XLogP1.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Boc-L-Valine
CID 83693
Boc-DL-valine
CID 270655
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
(S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid
CID 2734668
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-methyl-butanoate
CID 71454071
methyl N-acetylvalinate
CID 301593
2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522
N-(tert-Butoxycarbonyl)-L-leucine methyl ester
CID 10879384
methyl (2R)-2-(((tert-butoxy)carbonyl)amino)-3-iodopropanoate
CID 10903591
(S)-Methyl 2-Boc-amino-3-iodopropionate
CID 11416215
Methyl N-acetyl-L-valinate
CID 638154
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11031717) is methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XCJLIYKAMLUDGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(2)8(9(13)15-6)12-10(14)16-11(3,4)5/h7-8H,1-6H3,(H,12,14)/t8-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 231.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11031717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).