(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid

C25H54N12O12 — CID 173073202

About (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid

(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 173073202) has the molecular formula C25H54N12O12 and a molecular weight of 714.78 g/mol. Its IUPAC name is (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid
• PubChem CID: 173073202
• Molecular Formula: C25H54N12O12
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.40
• IUPAC Name: (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid
• SMILES: NC(CC(=O)O)CC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](NC(N)C(=O)O)C(=O)O.NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C8H17N5O4.C6H14N4O2.C6H14N2O2.C5H9NO4/c9-5(7(16)17)13-4(6(14)15)2-1-3-12-8(10)11;7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;6-3(1-4(7)8)2-5(9)10/h4-5,13H,1-3,9H2,(H,14,15)(H,16,17)(H4,10,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-,5?;4-;5-;/m000./s1
• InChIKey: VQLOVEFZAQADCM-NYCKABAISA-N
• XLogP: -5.31
• TPSA: 494.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.78
LogP ≤ 5	-5.31
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid?

The IUPAC name of (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid (CID 173073202) is (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid.

What is the SMILES notation for (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid?

The canonical SMILES for (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid is NC(CC(=O)O)CC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](NC(N)C(=O)O)C(=O)O.NCCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid?

The InChIKey is VQLOVEFZAQADCM-NYCKABAISA-N. The full InChI is InChI=1S/C8H17N5O4.C6H14N4O2.C6H14N2O2.C5H9NO4/c9-5(7(16)17)13-4(6(14)15)2-1-3-12-8(10)11;7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;6-3(1-4(7)8)2-5(9)10/h4-5,13H,1-3,9H2,(H,14,15)(H,16,17)(H4,10,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-,5?;4-;5-;/m000./s1.

What are the key properties of (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid?

(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 714.78 g/mol, XLogP of -5.31, 22 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 173073202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).