2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid

C17H31NO6 — CID 21327015

IUPAC2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCC(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H31NO6/c1-15(2,3)17(13(21)22,11-9-7-8-10-12(19)20)18-14(23)24-16(4,5)6/h7-11H2,1-6H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyAIMSPUFLAPBTGD-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.42
Rot. Bonds8

About 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid

2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid (PubChem CID 21327015) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
PubChem CID21327015
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCC(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H31NO6/c1-15(2,3)17(13(21)22,11-9-7-8-10-12(19)20)18-14(23)24-16(4,5)6/h7-11H2,1-6H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyAIMSPUFLAPBTGD-UHFFFAOYSA-N
XLogP3.42
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
2,2-bis(tert-butylperoxy)nonanedioic acid
CID 19003866
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187
4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 102113261
(9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid
CID 174174979
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 11056213
10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]decanoic acid
CID 151766900

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid?
The IUPAC name of 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid (CID 21327015) is 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid.
What is the SMILES notation for 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid?
The canonical SMILES for 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid is CC(C)(C)OC(=O)NC(CCCCCC(=O)O)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid?
The InChIKey is AIMSPUFLAPBTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-15(2,3)17(13(21)22,11-9-7-8-10-12(19)20)18-14(23)24-16(4,5)6/h7-11H2,1-6H3,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid?
2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid has a molecular weight of 345.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid is sourced from PubChem (CID 21327015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).