cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane

C18H37CsN2O4+2 — CID 155693480

IUPACcesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane
SMILESCC.CC(C(=O)O)[NH+](CCNC(=O)OC(C)(C)C)CC1CCCC1.[Cs+]
InChIInChI=1S/C16H30N2O4.C2H6.Cs/c1-12(14(19)20)18(11-13-7-5-6-8-13)10-9-17-15(21)22-16(2,3)4;1-2;/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20);1-2H3;/q;;+1/p+1
InChIKeyOZNLTHYQDQHMBR-UHFFFAOYSA-O
MW478.41 g/mol
LogP-0.91
Rot. Bonds7

About cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane

cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane (PubChem CID 155693480) has the molecular formula C18H37CsN2O4+2 and a molecular weight of 478.41 g/mol. Its IUPAC name is cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane.

Molecular Properties

Compound Namecesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane
PubChem CID155693480
Molecular FormulaC18H37CsN2O4+2
Molecular Weight478.41 g/mol
Exact Mass478.18
IUPAC Namecesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane
SMILESCC.CC(C(=O)O)[NH+](CCNC(=O)OC(C)(C)C)CC1CCCC1.[Cs+]
InChIInChI=1S/C16H30N2O4.C2H6.Cs/c1-12(14(19)20)18(11-13-7-5-6-8-13)10-9-17-15(21)22-16(2,3)4;1-2;/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20);1-2H3;/q;;+1/p+1
InChIKeyOZNLTHYQDQHMBR-UHFFFAOYSA-O
XLogP-0.91
TPSA80.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopentylmethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 155693481
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[2-(cyclopentylmethylamino)propyl]carbamate
CID 103387805
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
tert-butyl N-(2-amino-3-cyclopentylpropyl)carbamate
CID 84728252
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
2-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70184619
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
tert-butyl N-[3-(1-cyclobutylpropan-2-ylamino)propyl]carbamate
CID 103781099
tert-butyl N-[2-(cycloheptylmethylamino)-3-methylbutyl]carbamate
CID 107254308

Frequently Asked Questions

What is the IUPAC name of cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane?
The IUPAC name of cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane (CID 155693480) is cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane.
What is the SMILES notation for cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane?
The canonical SMILES for cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane is CC.CC(C(=O)O)[NH+](CCNC(=O)OC(C)(C)C)CC1CCCC1.[Cs+].
What is the InChIKey of cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane?
The InChIKey is OZNLTHYQDQHMBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H30N2O4.C2H6.Cs/c1-12(14(19)20)18(11-13-7-5-6-8-13)10-9-17-15(21)22-16(2,3)4;1-2;/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20);1-2H3;/q;;+1/p+1.
What are the key properties of cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane?
cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane has a molecular weight of 478.41 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;1-carboxyethyl-(cyclopentylmethyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;ethane is sourced from PubChem (CID 155693480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).