2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid

C16H29NO6 — CID 174860183

IUPAC2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid
SMILESCNC(CCCC(=O)OC(C)(C)C)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-14(2,3)22-11(18)9-8-10-16(17-7,12(19)20)13(21)23-15(4,5)6/h17H,8-10H2,1-7H3,(H,19,20)
InChIKeyIFDFEXYCWHDFOQ-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.88
Rot. Bonds7

About 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid

2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid (PubChem CID 174860183) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid.

Molecular Properties

Compound Name2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid
PubChem CID174860183
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid
SMILESCNC(CCCC(=O)OC(C)(C)C)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-14(2,3)22-11(18)9-8-10-16(17-7,12(19)20)13(21)23-15(4,5)6/h17H,8-10H2,1-7H3,(H,19,20)
InChIKeyIFDFEXYCWHDFOQ-UHFFFAOYSA-N
XLogP1.88
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 132932452
(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 122703475
ditert-butyl pentanedioate
CID 3016405
2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 171560308
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781753
CID 89305747
CID 89305747
(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
CID 70020048
7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate
CID 135171733
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid?
The IUPAC name of 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid (CID 174860183) is 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid.
What is the SMILES notation for 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid?
The canonical SMILES for 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid is CNC(CCCC(=O)OC(C)(C)C)(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid?
The InChIKey is IFDFEXYCWHDFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-14(2,3)22-11(18)9-8-10-16(17-7,12(19)20)13(21)23-15(4,5)6/h17H,8-10H2,1-7H3,(H,19,20).
What are the key properties of 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid?
2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid has a molecular weight of 331.41 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid is sourced from PubChem (CID 174860183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).