2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid

C9H19N5O2 — CID 140504688

IUPAC2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid
SMILESNC(N)=NC(C(N)C(=O)O)N1CCCCC1
InChIInChI=1S/C9H19N5O2/c10-6(8(15)16)7(13-9(11)12)14-4-2-1-3-5-14/h6-7H,1-5,10H2,(H,15,16)(H4,11,12,13)
InChIKeyORHKLMVSACHWBA-UHFFFAOYSA-N
MW229.28 g/mol
LogP-1.52
Rot. Bonds4

About 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid

2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid (PubChem CID 140504688) has the molecular formula C9H19N5O2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid
PubChem CID140504688
Molecular FormulaC9H19N5O2
Molecular Weight229.28 g/mol
Exact Mass229.15
IUPAC Name2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid
SMILESNC(N)=NC(C(N)C(=O)O)N1CCCCC1
InChIInChI=1S/C9H19N5O2/c10-6(8(15)16)7(13-9(11)12)14-4-2-1-3-5-14/h6-7H,1-5,10H2,(H,15,16)(H4,11,12,13)
InChIKeyORHKLMVSACHWBA-UHFFFAOYSA-N
XLogP-1.52
TPSA130.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid?
The IUPAC name of 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid (CID 140504688) is 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid.
What is the SMILES notation for 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid?
The canonical SMILES for 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid is NC(N)=NC(C(N)C(=O)O)N1CCCCC1.
What is the InChIKey of 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid?
The InChIKey is ORHKLMVSACHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2/c10-6(8(15)16)7(13-9(11)12)14-4-2-1-3-5-14/h6-7H,1-5,10H2,(H,15,16)(H4,11,12,13).
What are the key properties of 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid?
2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid has a molecular weight of 229.28 g/mol, XLogP of -1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(diaminomethylideneamino)-3-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 140504688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).