methylamino (E)-4,4-diaminobut-2-enoate

C5H11N3O2 — CID 163951898

IUPACmethylamino (E)-4,4-diaminobut-2-enoate
SMILESCNOC(=O)/C=C/C(N)N
InChIInChI=1S/C5H11N3O2/c1-8-10-5(9)3-2-4(6)7/h2-4,8H,6-7H2,1H3/b3-2+
InChIKeySABCDIKOGFTHOG-NSCUHMNNSA-N
MW145.16 g/mol
LogP-1.54
Rot. Bonds3

About methylamino (E)-4,4-diaminobut-2-enoate

methylamino (E)-4,4-diaminobut-2-enoate (PubChem CID 163951898) has the molecular formula C5H11N3O2 and a molecular weight of 145.16 g/mol. Its IUPAC name is methylamino (E)-4,4-diaminobut-2-enoate.

Molecular Properties

Compound Namemethylamino (E)-4,4-diaminobut-2-enoate
PubChem CID163951898
Molecular FormulaC5H11N3O2
Molecular Weight145.16 g/mol
Exact Mass145.09
IUPAC Namemethylamino (E)-4,4-diaminobut-2-enoate
SMILESCNOC(=O)/C=C/C(N)N
InChIInChI=1S/C5H11N3O2/c1-8-10-5(9)3-2-4(6)7/h2-4,8H,6-7H2,1H3/b3-2+
InChIKeySABCDIKOGFTHOG-NSCUHMNNSA-N
XLogP-1.54
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-1.54
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': 'Michael_acceptor_1', '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 methylamino (E)-4,4-diaminobut-2-enoate?
The IUPAC name of methylamino (E)-4,4-diaminobut-2-enoate (CID 163951898) is methylamino (E)-4,4-diaminobut-2-enoate.
What is the SMILES notation for methylamino (E)-4,4-diaminobut-2-enoate?
The canonical SMILES for methylamino (E)-4,4-diaminobut-2-enoate is CNOC(=O)/C=C/C(N)N.
What is the InChIKey of methylamino (E)-4,4-diaminobut-2-enoate?
The InChIKey is SABCDIKOGFTHOG-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H11N3O2/c1-8-10-5(9)3-2-4(6)7/h2-4,8H,6-7H2,1H3/b3-2+.
What are the key properties of methylamino (E)-4,4-diaminobut-2-enoate?
methylamino (E)-4,4-diaminobut-2-enoate has a molecular weight of 145.16 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino (E)-4,4-diaminobut-2-enoate is sourced from PubChem (CID 163951898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).