methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate

C9H17N3O3 — CID 123776606

IUPACmethyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate
SMILESC=CCCC(NC(=O)C(N)N)C(=O)OC
InChIInChI=1S/C9H17N3O3/c1-3-4-5-6(9(14)15-2)12-8(13)7(10)11/h3,6-7H,1,4-5,10-11H2,2H3,(H,12,13)
InChIKeyOLBADLRPFBXENA-UHFFFAOYSA-N
MW215.25 g/mol
LogP-1.15
Rot. Bonds6

About methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate

methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate (PubChem CID 123776606) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate
PubChem CID123776606
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Namemethyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate
SMILESC=CCCC(NC(=O)C(N)N)C(=O)OC
InChIInChI=1S/C9H17N3O3/c1-3-4-5-6(9(14)15-2)12-8(13)7(10)11/h3,6-7H,1,4-5,10-11H2,2H3,(H,12,13)
InChIKeyOLBADLRPFBXENA-UHFFFAOYSA-N
XLogP-1.15
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-1.15
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate?
The IUPAC name of methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate (CID 123776606) is methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate.
What is the SMILES notation for methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate?
The canonical SMILES for methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate is C=CCCC(NC(=O)C(N)N)C(=O)OC.
What is the InChIKey of methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate?
The InChIKey is OLBADLRPFBXENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-3-4-5-6(9(14)15-2)12-8(13)7(10)11/h3,6-7H,1,4-5,10-11H2,2H3,(H,12,13).
What are the key properties of methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate?
methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate has a molecular weight of 215.25 g/mol, XLogP of -1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-diaminoacetyl)amino]hex-5-enoate is sourced from PubChem (CID 123776606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).