tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C20H36N2O5 — CID 100747329

IUPACtert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCCC[C@H]1CCC[C@@H]1O)C1CCOCC1
InChIInChI=1S/C20H36N2O5/c1-20(2,3)27-19(25)22-17(15-9-12-26-13-10-15)18(24)21-11-5-7-14-6-4-8-16(14)23/h14-17,23H,4-13H2,1-3H3,(H,21,24)(H,22,25)/t14-,16+,17+/m1/s1
InChIKeyYYUFQYCHUNYNMO-PVAVHDDUSA-N
MW384.52 g/mol
LogP2.36
Rot. Bonds7

About tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 100747329) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID100747329
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Nametert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCCC[C@H]1CCC[C@@H]1O)C1CCOCC1
InChIInChI=1S/C20H36N2O5/c1-20(2,3)27-19(25)22-17(15-9-12-26-13-10-15)18(24)21-11-5-7-14-6-4-8-16(14)23/h14-17,23H,4-13H2,1-3H3,(H,21,24)(H,22,25)/t14-,16+,17+/m1/s1
InChIKeyYYUFQYCHUNYNMO-PVAVHDDUSA-N
XLogP2.36
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
tert-butyl N-[2-[(5-ethylthiophen-2-yl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 119038076
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 176577409
tert-butyl N-[1-cyclobutyl-2-(2-methylhydrazinyl)-2-oxoethyl]carbamate
CID 116849479
tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 119040474
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
2-[(1S,2R)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 166728593
tert-butyl (2S)-2-[(1R,2S)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 149454210
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxolan-3-yl)hexanoic acid
CID 165486598
tert-butyl N-[4-[(2-hydroxycyclopentyl)methylamino]cyclohexyl]carbamate
CID 103715573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 100747329) is tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)NCCC[C@H]1CCC[C@@H]1O)C1CCOCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is YYUFQYCHUNYNMO-PVAVHDDUSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-20(2,3)27-19(25)22-17(15-9-12-26-13-10-15)18(24)21-11-5-7-14-6-4-8-16(14)23/h14-17,23H,4-13H2,1-3H3,(H,21,24)(H,22,25)/t14-,16+,17+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 384.52 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 100747329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).