(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid

C14H29N7O6 — CID 87226171

About (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid

(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 87226171) has the molecular formula C14H29N7O6 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 87226171
• Molecular Formula: C14H29N7O6
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.22
• IUPAC Name: (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C8H15N3O4.C6H14N4O2/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12;7-4(5(11)12)2-1-3-10-6(8)9/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-,5-;4-/m00/s1
• InChIKey: IHEUBGADKKXVAJ-DHYYHALDSA-N
• XLogP: -3.38
• TPSA: 263.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid (CID 87226171) is (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid is C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is IHEUBGADKKXVAJ-DHYYHALDSA-N. The full InChI is InChI=1S/C8H15N3O4.C6H14N4O2/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12;7-4(5(11)12)2-1-3-10-6(8)9/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-,5-;4-/m00/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid?

(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 391.43 g/mol, XLogP of -3.38, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 87226171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).