sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C14H23N4NaO7 — CID 118713238

About sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 118713238) has the molecular formula C14H23N4NaO7 and a molecular weight of 382.35 g/mol. Its IUPAC name is sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 118713238
• Molecular Formula: C14H23N4NaO7
• Molecular Weight: 382.35 g/mol
• Exact Mass: 382.15
• IUPAC Name: sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=C(N)N.[Na+]
• InChI: InChI=1S/C14H24N4O7.Na/c1-5(2)12(22)18-9-6(17-14(15)16)3-8(13(23)24)25-11(9)10(21)7(20)4-19;/h3,5-7,9-11,19-21H,4H2,1-2H3,(H,18,22)(H,23,24)(H4,15,16,17);/q;+1/p-1/t6-,7+,9+,10+,11+;/m0./s1
• InChIKey: VOUGLQHOYJXIGV-WWIZLJSCSA-M
• XLogP: -7.48
• TPSA: 203.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.35
LogP ≤ 5	-7.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 118713238) is sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=C(N)N.[Na+].

What is the InChIKey of sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is VOUGLQHOYJXIGV-WWIZLJSCSA-M. The full InChI is InChI=1S/C14H24N4O7.Na/c1-5(2)12(22)18-9-6(17-14(15)16)3-8(13(23)24)25-11(9)10(21)7(20)4-19;/h3,5-7,9-11,19-21H,4H2,1-2H3,(H,18,22)(H,23,24)(H4,15,16,17);/q;+1/p-1/t6-,7+,9+,10+,11+;/m0./s1.

What are the key properties of sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 382.35 g/mol, XLogP of -7.48, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 118713238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).