(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate

C23H47N11O10S — CID 173077428

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate (PubChem CID 173077428) has the molecular formula C23H47N11O10S and a molecular weight of 669.76 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate
• PubChem CID: 173077428
• Molecular Formula: C23H47N11O10S
• Molecular Weight: 669.76 g/mol
• Exact Mass: 669.32
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate
• SMILES: C[C@@H](O)[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCC(N)C(=O)OC(=O)[C@@H](N)CS.N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C7H15N3O3S.C6H14N4O2.C6H9N3O2.C4H9NO3/c8-2-1-4(9)6(11)13-7(12)5(10)3-14;7-4(5(11)12)2-1-3-10-6(8)9;7-5(6(10)11)1-4-2-8-3-9-4;1-2(6)3(5)4(7)8/h4-5,14H,1-3,8-10H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11);2-3,6H,5H2,1H3,(H,7,8)/t4?,5-;4-;5-;2-,3+/m0001/s1
• InChIKey: ADFDDCDGMOIZMH-XTMSDJSOSA-N
• XLogP: -5.42
• TPSA: 424.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.76
LogP ≤ 5	-5.42
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate (CID 173077428) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate is C[C@@H](O)[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCC(N)C(=O)OC(=O)[C@@H](N)CS.N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate?

The InChIKey is ADFDDCDGMOIZMH-XTMSDJSOSA-N. The full InChI is InChI=1S/C7H15N3O3S.C6H14N4O2.C6H9N3O2.C4H9NO3/c8-2-1-4(9)6(11)13-7(12)5(10)3-14;7-4(5(11)12)2-1-3-10-6(8)9;7-5(6(10)11)1-4-2-8-3-9-4;1-2(6)3(5)4(7)8/h4-5,14H,1-3,8-10H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11);2-3,6H,5H2,1H3,(H,7,8)/t4?,5-;4-;5-;2-,3+/m0001/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate has a molecular weight of 669.76 g/mol, XLogP of -5.42, 15 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;[(2R)-2-amino-3-sulfanylpropanoyl] 2,4-diaminobutanoate is sourced from PubChem (CID 173077428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).