methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate

C9H19N5O2 — CID 83035306

IUPACmethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C(\N)N=C(N)N
InChIInChI=1S/C9H19N5O2/c1-5(2)4-6(7(15)16-3)13-9(12)14-8(10)11/h5-6H,4H2,1-3H3,(H6,10,11,12,13,14)
InChIKeyYOFDQVOMZDRWOL-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.84
Rot. Bonds4

About methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate

methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate (PubChem CID 83035306) has the molecular formula C9H19N5O2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate
PubChem CID83035306
Molecular FormulaC9H19N5O2
Molecular Weight229.28 g/mol
Exact Mass229.15
IUPAC Namemethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C(\N)N=C(N)N
InChIInChI=1S/C9H19N5O2/c1-5(2)4-6(7(15)16-3)13-9(12)14-8(10)11/h5-6H,4H2,1-3H3,(H6,10,11,12,13,14)
InChIKeyYOFDQVOMZDRWOL-UHFFFAOYSA-N
XLogP-0.84
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate (CID 83035306) is methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)/N=C(\N)N=C(N)N.
What is the InChIKey of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate?
The InChIKey is YOFDQVOMZDRWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2/c1-5(2)4-6(7(15)16-3)13-9(12)14-8(10)11/h5-6H,4H2,1-3H3,(H6,10,11,12,13,14).
What are the key properties of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate?
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate has a molecular weight of 229.28 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methylpentanoate is sourced from PubChem (CID 83035306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).