methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride

C7H16ClN5O4 — CID 18601581

IUPACmethyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCN=C(N)N)N[N+](=O)[O-].Cl
InChIInChI=1S/C7H15N5O4.ClH/c1-16-6(13)5(11-12(14)15)3-2-4-10-7(8)9;/h5,11H,2-4H2,1H3,(H4,8,9,10);1H/t5-;/m0./s1
InChIKeyNKNIIMOFSJEINW-JEDNCBNOSA-N
MW269.69 g/mol
LogP-1.22
Rot. Bonds7

About methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride

methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride (PubChem CID 18601581) has the molecular formula C7H16ClN5O4 and a molecular weight of 269.69 g/mol. Its IUPAC name is methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride
PubChem CID18601581
Molecular FormulaC7H16ClN5O4
Molecular Weight269.69 g/mol
Exact Mass269.09
IUPAC Namemethyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCN=C(N)N)N[N+](=O)[O-].Cl
InChIInChI=1S/C7H15N5O4.ClH/c1-16-6(13)5(11-12(14)15)3-2-4-10-7(8)9;/h5,11H,2-4H2,1H3,(H4,8,9,10);1H/t5-;/m0./s1
InChIKeyNKNIIMOFSJEINW-JEDNCBNOSA-N
XLogP-1.22
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 5-1.22
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

tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
(2R)-5-(diaminomethylideneamino)-2-nitramidopentanoic acid
CID 44593755
5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane
CID 22928527
methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 175713382
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate
CID 126723432
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride?
The IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride (CID 18601581) is methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride?
The canonical SMILES for methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride is COC(=O)[C@H](CCCN=C(N)N)N[N+](=O)[O-].Cl.
What is the InChIKey of methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride?
The InChIKey is NKNIIMOFSJEINW-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H15N5O4.ClH/c1-16-6(13)5(11-12(14)15)3-2-4-10-7(8)9;/h5,11H,2-4H2,1H3,(H4,8,9,10);1H/t5-;/m0./s1.
What are the key properties of methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride?
methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride has a molecular weight of 269.69 g/mol, XLogP of -1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride is sourced from PubChem (CID 18601581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).