(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid

C24H36N6O7 — CID 22856246

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid (PubChem CID 22856246) has the molecular formula C24H36N6O7 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
• PubChem CID: 22856246
• Molecular Formula: C24H36N6O7
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.26
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C9H11NO3.C9H11NO2.C6H14N4O2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t2*8-;4-/m000/s1
• InChIKey: FTDJMHFEPHDWJS-CWRCKCRTSA-N
• XLogP: -0.56
• TPSA: 274.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid (CID 22856246) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid is NC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid?

The InChIKey is FTDJMHFEPHDWJS-CWRCKCRTSA-N. The full InChI is InChI=1S/C9H11NO3.C9H11NO2.C6H14N4O2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t2*8-;4-/m000/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid has a molecular weight of 520.59 g/mol, XLogP of -0.56, 11 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid is sourced from PubChem (CID 22856246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).