2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid

C13H21NO4 — CID 155890052

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
SMILESC#CCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h1,10H,6-9H2,2-4H3,(H,14,17)(H,15,16)
InChIKeyOXWDPIPZYWDVLG-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.16
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid (PubChem CID 155890052) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
PubChem CID155890052
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
SMILESC#CCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h1,10H,6-9H2,2-4H3,(H,14,17)(H,15,16)
InChIKeyOXWDPIPZYWDVLG-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic 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]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
CID 163724094
CID 163724094
[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
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid (CID 155890052) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid is C#CCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid?
The InChIKey is OXWDPIPZYWDVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h1,10H,6-9H2,2-4H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid is sourced from PubChem (CID 155890052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).