(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C13H24N6O6 — CID 145454332

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 145454332) has the molecular formula C13H24N6O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 145454332
• Molecular Formula: C13H24N6O6
• Molecular Weight: 360.37 g/mol
• Exact Mass: 360.18
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C13H24N6O6/c1-6(18-11(23)7(14)5-9(20)21)10(22)19-8(12(24)25)3-2-4-17-13(15)16/h6-8H,2-5,14H2,1H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)(H4,15,16,17)/t6-,7-,8-/m0/s1
• InChIKey: UWMIZBCTVWVMFI-FXQIFTODSA-N
• XLogP: -3.08
• TPSA: 223.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.37
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 145454332) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is UWMIZBCTVWVMFI-FXQIFTODSA-N. The full InChI is InChI=1S/C13H24N6O6/c1-6(18-11(23)7(14)5-9(20)21)10(22)19-8(12(24)25)3-2-4-17-13(15)16/h6-8H,2-5,14H2,1H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)(H4,15,16,17)/t6-,7-,8-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 360.37 g/mol, XLogP of -3.08, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 145454332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).