[3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate

C19H34N2O9 — CID 90435595

IUPAC[3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate
SMILESCOC(=O)NC(C(=O)OC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)OC)C(C)(C)OC
InChIInChI=1S/C19H34N2O9/c1-17(2,3)30-16(25)21-12(19(6,7)28-10)14(23)29-13(22)11(18(4,5)27-9)20-15(24)26-8/h11-12H,1-10H3,(H,20,24)(H,21,25)
InChIKeyNHUXEJPCEORYKF-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.52
Rot. Bonds8

About [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate

[3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate (PubChem CID 90435595) has the molecular formula C19H34N2O9 and a molecular weight of 434.49 g/mol. Its IUPAC name is [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate
PubChem CID90435595
Molecular FormulaC19H34N2O9
Molecular Weight434.49 g/mol
Exact Mass434.23
IUPAC Name[3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate
SMILESCOC(=O)NC(C(=O)OC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)OC)C(C)(C)OC
InChIInChI=1S/C19H34N2O9/c1-17(2,3)30-16(25)21-12(19(6,7)28-10)14(23)29-13(22)11(18(4,5)27-9)20-15(24)26-8/h11-12H,1-10H3,(H,20,24)(H,21,25)
InChIKeyNHUXEJPCEORYKF-UHFFFAOYSA-N
XLogP1.52
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid;3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 86762796
(2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid
CID 87134491
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90457800
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134863080
[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
CID 11311830
methyl N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88576811
tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
CID 123936360
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate (CID 90435595) is [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate is COC(=O)NC(C(=O)OC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)OC)C(C)(C)OC.
What is the InChIKey of [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate?
The InChIKey is NHUXEJPCEORYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O9/c1-17(2,3)30-16(25)21-12(19(6,7)28-10)14(23)29-13(22)11(18(4,5)27-9)20-15(24)26-8/h11-12H,1-10H3,(H,20,24)(H,21,25).
What are the key properties of [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate?
[3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate has a molecular weight of 434.49 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl] 3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 90435595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).