(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

C12H22N4O8 — CID 54691519

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 54691519) has the molecular formula C12H22N4O8 and a molecular weight of 350.33 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
• PubChem CID: 54691519
• Molecular Formula: C12H22N4O8
• Molecular Weight: 350.33 g/mol
• Exact Mass: 350.14
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
• SMILES: NC(N)=NCCC[C@H](N)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
• InChI: InChI=1S/C6H14N4O2.C6H8O6/c7-4(5(11)12)2-1-3-10-6(8)9;7-1-2(8)5-3(9)4(10)6(11)12-5/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2,5,7-10H,1H2/t4-;2-,5+/m00/s1
• InChIKey: SNEULZRIMOWHTI-ASIPFSLTSA-N
• XLogP: -2.96
• TPSA: 234.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.33
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (CID 54691519) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is NC(N)=NCCC[C@H](N)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?

The InChIKey is SNEULZRIMOWHTI-ASIPFSLTSA-N. The full InChI is InChI=1S/C6H14N4O2.C6H8O6/c7-4(5(11)12)2-1-3-10-6(8)9;7-1-2(8)5-3(9)4(10)6(11)12-5/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2,5,7-10H,1H2/t4-;2-,5+/m00/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 350.33 g/mol, XLogP of -2.96, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 54691519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).