(diaminomethylideneamino) 2,2,3-trimethylbutanoate

C8H17N3O2 — CID 140539809

IUPAC(diaminomethylideneamino) 2,2,3-trimethylbutanoate
SMILESCC(C)C(C)(C)C(=O)ON=C(N)N
InChIInChI=1S/C8H17N3O2/c1-5(2)8(3,4)6(12)13-11-7(9)10/h5H,1-4H3,(H4,9,10,11)
InChIKeyWAMSDZPQSBHBMF-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.40
Rot. Bonds3

About (diaminomethylideneamino) 2,2,3-trimethylbutanoate

(diaminomethylideneamino) 2,2,3-trimethylbutanoate (PubChem CID 140539809) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is (diaminomethylideneamino) 2,2,3-trimethylbutanoate.

Molecular Properties

Compound Name(diaminomethylideneamino) 2,2,3-trimethylbutanoate
PubChem CID140539809
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name(diaminomethylideneamino) 2,2,3-trimethylbutanoate
SMILESCC(C)C(C)(C)C(=O)ON=C(N)N
InChIInChI=1S/C8H17N3O2/c1-5(2)8(3,4)6(12)13-11-7(9)10/h5H,1-4H3,(H4,9,10,11)
InChIKeyWAMSDZPQSBHBMF-UHFFFAOYSA-N
XLogP0.40
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(diaminomethylideneamino) (2S)-2-amino-3-methylbutanoate
CID 175062264
hydroxy-oxo-(2,2,3-trimethylbutanoyloxy)phosphanium
CID 175429579
[methyl(methylidenecarbamoyl)amino]methyl 2,2,3-trimethylbutanoate
CID 165094607
CID 162314144
CID 162314144
2-(2-hydroxyethoxy)ethyl 2,2,3-trimethylbutanoate
CID 89246504
2-methylprop-2-enoyl 2,2,3-trimethylbutanoate
CID 101145918
methyl 2-(diaminomethylideneamino)oxypropanoate
CID 23036880
(2-carbamoyloxy-3-methylbutan-2-yl) carbamate
CID 54113594
2,3-dimethylbutan-2-yl carbamate
CID 20975410
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
CID 156672782
amino 2,2-diamino-3-methylbutanoate
CID 163836250
4-amino-2,2,3-trimethyl-4-oxobutanoic acid
CID 91540382

Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) 2,2,3-trimethylbutanoate?
The IUPAC name of (diaminomethylideneamino) 2,2,3-trimethylbutanoate (CID 140539809) is (diaminomethylideneamino) 2,2,3-trimethylbutanoate.
What is the SMILES notation for (diaminomethylideneamino) 2,2,3-trimethylbutanoate?
The canonical SMILES for (diaminomethylideneamino) 2,2,3-trimethylbutanoate is CC(C)C(C)(C)C(=O)ON=C(N)N.
What is the InChIKey of (diaminomethylideneamino) 2,2,3-trimethylbutanoate?
The InChIKey is WAMSDZPQSBHBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-5(2)8(3,4)6(12)13-11-7(9)10/h5H,1-4H3,(H4,9,10,11).
What are the key properties of (diaminomethylideneamino) 2,2,3-trimethylbutanoate?
(diaminomethylideneamino) 2,2,3-trimethylbutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) 2,2,3-trimethylbutanoate is sourced from PubChem (CID 140539809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).