N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

C14H27N5O4 — CID 174869413

About N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid (PubChem CID 174869413) has the molecular formula C14H27N5O4 and a molecular weight of 329.40 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
• PubChem CID: 174869413
• Molecular Formula: C14H27N5O4
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.21
• IUPAC Name: N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
• SMILES: C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.NCCNCCN
• InChI: InChI=1S/C10H14N2O4.C4H13N3/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;5-1-3-7-4-2-6/h2-4,12-14H,5,11H2,1H3,(H,15,16);7H,1-6H2/t10-;/m0./s1
• InChIKey: YEIMTVVFTSMYIX-PPHPATTJSA-N
• XLogP: -1.56
• TPSA: 179.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	329.40
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?

The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid (CID 174869413) is N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid.

What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?

The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid is C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.NCCNCCN.

What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?

The InChIKey is YEIMTVVFTSMYIX-PPHPATTJSA-N. The full InChI is InChI=1S/C10H14N2O4.C4H13N3/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;5-1-3-7-4-2-6/h2-4,12-14H,5,11H2,1H3,(H,15,16);7H,1-6H2/t10-;/m0./s1.

What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?

N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid has a molecular weight of 329.40 g/mol, XLogP of -1.56, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid is sourced from PubChem (CID 174869413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).