tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride

C30H59ClN4O9 — CID 159188171

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CNOC.CON(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.Cl
InChIInChI=1S/C15H28N2O4.C13H23NO4.C2H7NO.ClH/c1-15(2,3)21-14(19)16-12(13(18)17(4)20-5)11-9-7-6-8-10-11;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-3-4-2;/h11-12H,6-10H2,1-5H3,(H,16,19);9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);3H,1-2H3;1H/t12-;10-;;/m00../s1
InChIKeyDXWRDAUTPGIUNJ-GVOXGFDXSA-N
MW655.27 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride

tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride (PubChem CID 159188171) has the molecular formula C30H59ClN4O9 and a molecular weight of 655.27 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride
PubChem CID159188171
Molecular FormulaC30H59ClN4O9
Molecular Weight655.27 g/mol
Exact Mass654.40
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CNOC.CON(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.Cl
InChIInChI=1S/C15H28N2O4.C13H23NO4.C2H7NO.ClH/c1-15(2,3)21-14(19)16-12(13(18)17(4)20-5)11-9-7-6-8-10-11;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-3-4-2;/h11-12H,6-10H2,1-5H3,(H,16,19);9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);3H,1-2H3;1H/t12-;10-;;/m00../s1
InChIKeyDXWRDAUTPGIUNJ-GVOXGFDXSA-N
XLogP5.21
TPSA164.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.27
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride (CID 159188171) is tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride is CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CNOC.CON(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.Cl.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride?
The InChIKey is DXWRDAUTPGIUNJ-GVOXGFDXSA-N. The full InChI is InChI=1S/C15H28N2O4.C13H23NO4.C2H7NO.ClH/c1-15(2,3)21-14(19)16-12(13(18)17(4)20-5)11-9-7-6-8-10-11;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-3-4-2;/h11-12H,6-10H2,1-5H3,(H,16,19);9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);3H,1-2H3;1H/t12-;10-;;/m00../s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride?
tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride has a molecular weight of 655.27 g/mol, XLogP of 5.21, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride is sourced from PubChem (CID 159188171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).