amino 2,2-diamino-3-methylbutanoate

C5H13N3O2 — CID 163836250

IUPACamino 2,2-diamino-3-methylbutanoate
SMILESCC(C)C(N)(N)C(=O)ON
InChIInChI=1S/C5H13N3O2/c1-3(2)5(6,7)4(9)10-8/h3H,6-8H2,1-2H3
InChIKeyOHZIETNZPXDZGY-UHFFFAOYSA-N
MW147.18 g/mol
LogP-1.33
Rot. Bonds2

About amino 2,2-diamino-3-methylbutanoate

amino 2,2-diamino-3-methylbutanoate (PubChem CID 163836250) has the molecular formula C5H13N3O2 and a molecular weight of 147.18 g/mol. Its IUPAC name is amino 2,2-diamino-3-methylbutanoate.

Molecular Properties

Compound Nameamino 2,2-diamino-3-methylbutanoate
PubChem CID163836250
Molecular FormulaC5H13N3O2
Molecular Weight147.18 g/mol
Exact Mass147.10
IUPAC Nameamino 2,2-diamino-3-methylbutanoate
SMILESCC(C)C(N)(N)C(=O)ON
InChIInChI=1S/C5H13N3O2/c1-3(2)5(6,7)4(9)10-8/h3H,6-8H2,1-2H3
InChIKeyOHZIETNZPXDZGY-UHFFFAOYSA-N
XLogP-1.33
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2,2-diamino-3-methylbutanoate?
The IUPAC name of amino 2,2-diamino-3-methylbutanoate (CID 163836250) is amino 2,2-diamino-3-methylbutanoate.
What is the SMILES notation for amino 2,2-diamino-3-methylbutanoate?
The canonical SMILES for amino 2,2-diamino-3-methylbutanoate is CC(C)C(N)(N)C(=O)ON.
What is the InChIKey of amino 2,2-diamino-3-methylbutanoate?
The InChIKey is OHZIETNZPXDZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2/c1-3(2)5(6,7)4(9)10-8/h3H,6-8H2,1-2H3.
What are the key properties of amino 2,2-diamino-3-methylbutanoate?
amino 2,2-diamino-3-methylbutanoate has a molecular weight of 147.18 g/mol, XLogP of -1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2,2-diamino-3-methylbutanoate is sourced from PubChem (CID 163836250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).