tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate

C10H21N5O4 — CID 91023061

IUPACtert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCN=C(N)N)N[N+](=O)[O-]
InChIInChI=1S/C10H21N5O4/c1-10(2,3)19-8(16)7(14-15(17)18)5-4-6-13-9(11)12/h7,14H,4-6H2,1-3H3,(H4,11,12,13)/t7-/m0/s1
InChIKeyYSGCJBBDKDXIGX-ZETCQYMHSA-N
MW275.31 g/mol
LogP-0.47
Rot. Bonds7

About tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate

tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate (PubChem CID 91023061) has the molecular formula C10H21N5O4 and a molecular weight of 275.31 g/mol. Its IUPAC name is tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
PubChem CID91023061
Molecular FormulaC10H21N5O4
Molecular Weight275.31 g/mol
Exact Mass275.16
IUPAC Nametert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCN=C(N)N)N[N+](=O)[O-]
InChIInChI=1S/C10H21N5O4/c1-10(2,3)19-8(16)7(14-15(17)18)5-4-6-13-9(11)12/h7,14H,4-6H2,1-3H3,(H4,11,12,13)/t7-/m0/s1
InChIKeyYSGCJBBDKDXIGX-ZETCQYMHSA-N
XLogP-0.47
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride
CID 18601581
(2R)-5-(diaminomethylideneamino)-2-nitramidopentanoic acid
CID 44593755
5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane
CID 22928527
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate
CID 176596594
2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11811104
[(2S)-2,3-dihydroxypropyl] (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101142488
5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid
CID 22637118
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate?
The IUPAC name of tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate (CID 91023061) is tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate.
What is the SMILES notation for tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate?
The canonical SMILES for tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate is CC(C)(C)OC(=O)[C@H](CCCN=C(N)N)N[N+](=O)[O-].
What is the InChIKey of tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate?
The InChIKey is YSGCJBBDKDXIGX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H21N5O4/c1-10(2,3)19-8(16)7(14-15(17)18)5-4-6-13-9(11)12/h7,14H,4-6H2,1-3H3,(H4,11,12,13)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate?
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate has a molecular weight of 275.31 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate is sourced from PubChem (CID 91023061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).