(2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid

C12H24N4O7 — CID 54463480

About (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid (PubChem CID 54463480) has the molecular formula C12H24N4O7 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
• PubChem CID: 54463480
• Molecular Formula: C12H24N4O7
• Molecular Weight: 336.35 g/mol
• Exact Mass: 336.16
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C12H24N4O7/c13-12(14)15-3-1-2-5(11(21)22)16-10-9(20)8(19)7(18)6(4-17)23-10/h5-10,16-20H,1-4H2,(H,21,22)(H4,13,14,15)/t5-,6+,7+,8-,9+,10?/m0/s1
• InChIKey: XDFUHMHLHJANRG-YELCUQAHSA-N
• XLogP: -4.12
• TPSA: 203.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.35
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid (CID 54463480) is (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid?

The InChIKey is XDFUHMHLHJANRG-YELCUQAHSA-N. The full InChI is InChI=1S/C12H24N4O7/c13-12(14)15-3-1-2-5(11(21)22)16-10-9(20)8(19)7(18)6(4-17)23-10/h5-10,16-20H,1-4H2,(H,21,22)(H4,13,14,15)/t5-,6+,7+,8-,9+,10?/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid has a molecular weight of 336.35 g/mol, XLogP of -4.12, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 54463480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).