(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid

C13H23NO6 — CID 12879022

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(19)14-9(11(17)18)7-5-4-6-8-10(15)16/h9H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyWZVLJRPOVUCTFZ-SECBINFHSA-N
MW289.33 g/mol
LogP2.00
Rot. Bonds8

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

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid (PubChem CID 12879022) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
PubChem CID12879022
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(19)14-9(11(17)18)7-5-4-6-8-10(15)16/h9H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyWZVLJRPOVUCTFZ-SECBINFHSA-N
XLogP2.00
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
CID 91497944
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
CID 163724094
CID 163724094
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid (CID 12879022) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid is CC(C)(C)OC(=O)N[C@H](CCCCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid?
The InChIKey is WZVLJRPOVUCTFZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H23NO6/c1-13(2,3)20-12(19)14-9(11(17)18)7-5-4-6-8-10(15)16/h9H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid has a molecular weight of 289.33 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid is sourced from PubChem (CID 12879022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).