methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C11H21NO5 — CID 139916802

IUPACmethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C11H21NO5/c1-8(9(13)16-6)12(7-15-5)10(14)17-11(2,3)4/h8H,7H2,1-6H3/t8-/m0/s1
InChIKeyCSGHXWDUFCYTGH-QMMMGPOBSA-N
MW247.29 g/mol
LogP1.39
Rot. Bonds4

About methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 139916802) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID139916802
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Namemethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C11H21NO5/c1-8(9(13)16-6)12(7-15-5)10(14)17-11(2,3)4/h8H,7H2,1-6H3/t8-/m0/s1
InChIKeyCSGHXWDUFCYTGH-QMMMGPOBSA-N
XLogP1.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91978648
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139916687
2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 139916789
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916788
2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate
CID 167202325
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid
CID 46737277
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
tert-butyl N-(2-hydroxypropyl)-N-pentan-2-ylcarbamate
CID 162438546

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 139916802) is methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is CSGHXWDUFCYTGH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO5/c1-8(9(13)16-6)12(7-15-5)10(14)17-11(2,3)4/h8H,7H2,1-6H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 247.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 139916802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).