3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane

C23H49N2O6+ — CID 166474376

IUPAC3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane
SMILESCC.CC.CC(C)(C)OC(=O)C[N+](C)(CCCNC(=O)OC(C)(C)C)CCCC(=O)O
InChIInChI=1S/C19H36N2O6.2C2H6/c1-18(2,3)26-16(24)14-21(7,12-8-10-15(22)23)13-9-11-20-17(25)27-19(4,5)6;2*1-2/h8-14H2,1-7H3,(H-,20,22,23,25);2*1-2H3/p+1
InChIKeyBYUCVQVXJLETQE-UHFFFAOYSA-O
MW449.65 g/mol
LogP4.61
Rot. Bonds10

About 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane

3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane (PubChem CID 166474376) has the molecular formula C23H49N2O6+ and a molecular weight of 449.65 g/mol. Its IUPAC name is 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane.

Molecular Properties

Compound Name3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane
PubChem CID166474376
Molecular FormulaC23H49N2O6+
Molecular Weight449.65 g/mol
Exact Mass449.36
IUPAC Name3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane
SMILESCC.CC.CC(C)(C)OC(=O)C[N+](C)(CCCNC(=O)OC(C)(C)C)CCCC(=O)O
InChIInChI=1S/C19H36N2O6.2C2H6/c1-18(2,3)26-16(24)14-21(7,12-8-10-15(22)23)13-9-11-20-17(25)27-19(4,5)6;2*1-2/h8-14H2,1-7H3,(H-,20,22,23,25);2*1-2H3/p+1
InChIKeyBYUCVQVXJLETQE-UHFFFAOYSA-O
XLogP4.61
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 89125082
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 10210325
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium
CID 58761785
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide
CID 52936948
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 59775131

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane?
The IUPAC name of 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane (CID 166474376) is 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane.
What is the SMILES notation for 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane?
The canonical SMILES for 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane is CC.CC.CC(C)(C)OC(=O)C[N+](C)(CCCNC(=O)OC(C)(C)C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane?
The InChIKey is BYUCVQVXJLETQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36N2O6.2C2H6/c1-18(2,3)26-16(24)14-21(7,12-8-10-15(22)23)13-9-11-20-17(25)27-19(4,5)6;2*1-2/h8-14H2,1-7H3,(H-,20,22,23,25);2*1-2H3/p+1.
What are the key properties of 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane?
3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane has a molecular weight of 449.65 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane is sourced from PubChem (CID 166474376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).