2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C13H23NO6 — CID 151139391

IUPAC2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCOC(=O)C(CCC(=O)OC(C)(C)C)C(C)(N)C(=O)O
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-9(15)7-6-8(10(16)19-5)13(4,14)11(17)18/h8H,6-7,14H2,1-5H3,(H,17,18)
InChIKeyMVWFMDQHZNQNBU-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.70
Rot. Bonds6

About 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 151139391) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID151139391
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCOC(=O)C(CCC(=O)OC(C)(C)C)C(C)(N)C(=O)O
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-9(15)7-6-8(10(16)19-5)13(4,14)11(17)18/h8H,6-7,14H2,1-5H3,(H,17,18)
InChIKeyMVWFMDQHZNQNBU-UHFFFAOYSA-N
XLogP0.70
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4-methylpentanoate
CID 14724205
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate
CID 86751149
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
tert-butyl 4,5-diaminopentanoate
CID 54288904
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 151139391) is 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is COC(=O)C(CCC(=O)OC(C)(C)C)C(C)(N)C(=O)O.
What is the InChIKey of 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The InChIKey is MVWFMDQHZNQNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-12(2,3)20-9(15)7-6-8(10(16)19-5)13(4,14)11(17)18/h8H,6-7,14H2,1-5H3,(H,17,18).
What are the key properties of 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 289.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 151139391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).