methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C13H25NO4 — CID 15655825

IUPACmethyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)8-10(11(15)17-7)14(6)12(16)18-13(3,4)5/h9-10H,8H2,1-7H3/t10-/m0/s1
InChIKeyXEYQMDIHLQBTQL-JTQLQIEISA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds4

About methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 15655825) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID15655825
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namemethyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)8-10(11(15)17-7)14(6)12(16)18-13(3,4)5/h9-10H,8H2,1-7H3/t10-/m0/s1
InChIKeyXEYQMDIHLQBTQL-JTQLQIEISA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylpentanoic acid
CID 7010555
N-(tert-Butoxycarbonyl)-L-leucine methyl ester
CID 10879384
N-alpha-t-Butyloxycarbonyl-N-alpha-methyl-L-isoleucine
CID 7017970
2-(((Tert-butoxy)carbonyl)(methyl)amino)-3-methylpentanoic acid
CID 3348571
(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-fluoro-4-methylpentanoic acid
CID 118704858
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
CID 15227562
tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate
CID 146167403
Methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 4145150
tert-butyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
CID 12112639
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
CID 138964429
Boc-L-Leu
CID 1548915
(4S)-N-tert-Butyloxycarbonyl4-isopropyl-1,3-oxazolidin-5-one
CID 10998777

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 15655825) is methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is XEYQMDIHLQBTQL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)8-10(11(15)17-7)14(6)12(16)18-13(3,4)5/h9-10H,8H2,1-7H3/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 259.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 15655825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).