[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium

C13H27N2O4+ — CID 87539933

IUPAC[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
SMILESCC(C)(C)OC(=O)NC(CCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(18)14-10(11(16)17)8-7-9-15(4,5)6/h10H,7-9H2,1-6H3,(H-,14,16,17,18)/p+1
InChIKeyCMFGYSRWSGBRNF-UHFFFAOYSA-O
MW275.37 g/mol
LogP1.45
Rot. Bonds6

About [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium

[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium (PubChem CID 87539933) has the molecular formula C13H27N2O4+ and a molecular weight of 275.37 g/mol. Its IUPAC name is [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium.

Molecular Properties

Compound Name[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
PubChem CID87539933
Molecular FormulaC13H27N2O4+
Molecular Weight275.37 g/mol
Exact Mass275.20
IUPAC Name[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
SMILESCC(C)(C)OC(=O)NC(CCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(18)14-10(11(16)17)8-7-9-15(4,5)6/h10H,7-9H2,1-6H3,(H-,14,16,17,18)/p+1
InChIKeyCMFGYSRWSGBRNF-UHFFFAOYSA-O
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(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)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(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
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
(2R)-6-(methanesulfonamido)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146257383
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 103409961

Frequently Asked Questions

What is the IUPAC name of [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium?
The IUPAC name of [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium (CID 87539933) is [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium.
What is the SMILES notation for [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium?
The canonical SMILES for [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium is CC(C)(C)OC(=O)NC(CCC[N+](C)(C)C)C(=O)O.
What is the InChIKey of [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium?
The InChIKey is CMFGYSRWSGBRNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O4/c1-13(2,3)19-12(18)14-10(11(16)17)8-7-9-15(4,5)6/h10H,7-9H2,1-6H3,(H-,14,16,17,18)/p+1.
What are the key properties of [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium?
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium has a molecular weight of 275.37 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium is sourced from PubChem (CID 87539933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).