3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C14H25NO6 — CID 174941723

IUPAC3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-12(2,3)20-10(18)14(7,8-9(16)17)15-11(19)21-13(4,5)6/h8H2,1-7H3,(H,15,19)(H,16,17)
InChIKeyCYDUVTJJGJOJFR-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.09
Rot. Bonds4

About 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 174941723) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID174941723
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-12(2,3)20-10(18)14(7,8-9(16)17)15-11(19)21-13(4,5)6/h8H2,1-7H3,(H,15,19)(H,16,17)
InChIKeyCYDUVTJJGJOJFR-UHFFFAOYSA-N
XLogP2.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 95897964
(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10966249
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59028266
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
tert-butyl N-[(2S)-1-hydroxy-2-methyl-3-oxopentan-2-yl]carbamate
CID 144773480
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 174941723) is 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NC(C)(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is CYDUVTJJGJOJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-12(2,3)20-10(18)14(7,8-9(16)17)15-11(19)21-13(4,5)6/h8H2,1-7H3,(H,15,19)(H,16,17).
What are the key properties of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 174941723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).