2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid

C12H23N3O2 — CID 72590955

IUPAC2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid
SMILESCC(CCC/N=C(\C)N)=C(C)C(C)(N)C(=O)O
InChIInChI=1S/C12H23N3O2/c1-8(6-5-7-15-10(3)13)9(2)12(4,14)11(16)17/h5-7,14H2,1-4H3,(H2,13,15)(H,16,17)
InChIKeyAUMIMXPUKNTHLC-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.28
Rot. Bonds6

About 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid

2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid (PubChem CID 72590955) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid.

Molecular Properties

Compound Name2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid
PubChem CID72590955
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid
SMILESCC(CCC/N=C(\C)N)=C(C)C(C)(N)C(=O)O
InChIInChI=1S/C12H23N3O2/c1-8(6-5-7-15-10(3)13)9(2)12(4,14)11(16)17/h5-7,14H2,1-4H3,(H2,13,15)(H,16,17)
InChIKeyAUMIMXPUKNTHLC-UHFFFAOYSA-N
XLogP1.28
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid?
The IUPAC name of 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid (CID 72590955) is 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid.
What is the SMILES notation for 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid?
The canonical SMILES for 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid is CC(CCC/N=C(\C)N)=C(C)C(C)(N)C(=O)O.
What is the InChIKey of 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid?
The InChIKey is AUMIMXPUKNTHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-8(6-5-7-15-10(3)13)9(2)12(4,14)11(16)17/h5-7,14H2,1-4H3,(H2,13,15)(H,16,17).
What are the key properties of 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid?
2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid is sourced from PubChem (CID 72590955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).