methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

C12H21NO6 — CID 87730682

IUPACmethyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCOC(=O)C(OC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-7(13-11(16)19-12(2,3)4)8(14)9(17-5)10(15)18-6/h7,9H,1-6H3,(H,13,16)
InChIKeyHIGQJDIXPBBZFI-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (PubChem CID 87730682) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
PubChem CID87730682
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Namemethyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCOC(=O)C(OC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-7(13-11(16)19-12(2,3)4)8(14)9(17-5)10(15)18-6/h7,9H,1-6H3,(H,13,16)
InChIKeyHIGQJDIXPBBZFI-UHFFFAOYSA-N
XLogP0.66
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-methoxy-3-oxopentan-2-yl)carbamate
CID 164707019
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
CID 10355838
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
CID 86674523
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 141480656
methyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76779344

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The IUPAC name of methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (CID 87730682) is methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.
What is the SMILES notation for methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The canonical SMILES for methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is COC(=O)C(OC)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The InChIKey is HIGQJDIXPBBZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-7(13-11(16)19-12(2,3)4)8(14)9(17-5)10(15)18-6/h7,9H,1-6H3,(H,13,16).
What are the key properties of methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate has a molecular weight of 275.30 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is sourced from PubChem (CID 87730682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).