tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate

C18H35N3O3 — CID 96553762

IUPACtert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H35N3O3/c1-7-21(17(23)24-18(4,5)6)14-11-9-8-10-13(14)20-16(22)15(19)12(2)3/h12-15H,7-11,19H2,1-6H3,(H,20,22)/t13-,14+,15+/m1/s1
InChIKeyMEELSOBURCLVDH-ILXRZTDVSA-N
MW341.50 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate

tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate (PubChem CID 96553762) has the molecular formula C18H35N3O3 and a molecular weight of 341.50 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate
PubChem CID96553762
Molecular FormulaC18H35N3O3
Molecular Weight341.50 g/mol
Exact Mass341.27
IUPAC Nametert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H35N3O3/c1-7-21(17(23)24-18(4,5)6)14-11-9-8-10-13(14)20-16(22)15(19)12(2)3/h12-15H,7-11,19H2,1-6H3,(H,20,22)/t13-,14+,15+/m1/s1
InChIKeyMEELSOBURCLVDH-ILXRZTDVSA-N
XLogP2.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate (CID 96553762) is tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate?
The InChIKey is MEELSOBURCLVDH-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H35N3O3/c1-7-21(17(23)24-18(4,5)6)14-11-9-8-10-13(14)20-16(22)15(19)12(2)3/h12-15H,7-11,19H2,1-6H3,(H,20,22)/t13-,14+,15+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate?
tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate has a molecular weight of 341.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate is sourced from PubChem (CID 96553762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).