2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid

C14H25NO6 — CID 91497944

IUPAC2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
SMILESCC(C)(C)OC(=O)CNC(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C14H25NO6/c1-14(2,3)21-12(18)9-15-10(13(19)20)7-5-4-6-8-11(16)17/h10,15H,4-9H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyMPOOABSGQUQLRW-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.41
Rot. Bonds10

About 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid

2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid (PubChem CID 91497944) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
PubChem CID91497944
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
SMILESCC(C)(C)OC(=O)CNC(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C14H25NO6/c1-14(2,3)21-12(18)9-15-10(13(19)20)7-5-4-6-8-11(16)17/h10,15H,4-9H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyMPOOABSGQUQLRW-UHFFFAOYSA-N
XLogP1.41
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
CID 87606931
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid
CID 155253256
2-(6-aminohexylamino)decanedioic acid
CID 140815288
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
2-(3-hydroxyoctylamino)nonanedioic acid
CID 88722519
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 149432364
2-methylhenicosanedioic acid
CID 21286141
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid?
The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid (CID 91497944) is 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid.
What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid?
The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid is CC(C)(C)OC(=O)CNC(CCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid?
The InChIKey is MPOOABSGQUQLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-14(2,3)21-12(18)9-15-10(13(19)20)7-5-4-6-8-11(16)17/h10,15H,4-9H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid?
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid has a molecular weight of 303.36 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid is sourced from PubChem (CID 91497944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).