tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate

C13H26N6O6 — CID 135494338

IUPACtert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N6O6/c1-13(2,3)25-12(21)16-9(10(20)18(4)24-5)7-6-8-15-11(14)17-19(22)23/h9H,6-8H2,1-5H3,(H,16,21)(H3,14,15,17)/t9-/m0/s1
InChIKeyYSVLDKDEZCCQLN-VIFPVBQESA-N
MW362.39 g/mol
LogP-0.22
Rot. Bonds8

About tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 135494338) has the molecular formula C13H26N6O6 and a molecular weight of 362.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID135494338
Molecular FormulaC13H26N6O6
Molecular Weight362.39 g/mol
Exact Mass362.19
IUPAC Nametert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N6O6/c1-13(2,3)25-12(21)16-9(10(20)18(4)24-5)7-6-8-15-11(14)17-19(22)23/h9H,6-8H2,1-5H3,(H,16,21)(H3,14,15,17)/t9-/m0/s1
InChIKeyYSVLDKDEZCCQLN-VIFPVBQESA-N
XLogP-0.22
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
CID 85093744
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-methyl-1-oxohexan-2-yl]carbamate
CID 22942156
tert-butyl N-[(2S)-4-hydroxy-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate
CID 10858271
tert-butyl N-[(2R)-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]carbamate
CID 173193455
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996674
tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate
CID 158354857
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate
CID 73006760
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-5-(oxolan-2-yl)pentan-2-yl]carbamate
CID 147540302
2-amino-6-(diaminomethylideneamino)-N-[(2R)-1-phenylpropan-2-yl]hexanamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-N'-nitrocarbamimidoyl]amino]hexanoic acid;(2R)-1-phenylpropan-2-amine
CID 172937462
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
1-butyl-2-nitroguanidine
CID 135996675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate (CID 135494338) is tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate is CON(C)C(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is YSVLDKDEZCCQLN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H26N6O6/c1-13(2,3)25-12(21)16-9(10(20)18(4)24-5)7-6-8-15-11(14)17-19(22)23/h9H,6-8H2,1-5H3,(H,16,21)(H3,14,15,17)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 362.39 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 135494338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).