[(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium

C14H29N6O6+ — CID 119058128

About [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium

[(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium (PubChem CID 119058128) has the molecular formula C14H29N6O6+ and a molecular weight of 377.42 g/mol. Its IUPAC name is [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium
• PubChem CID: 119058128
• Molecular Formula: C14H29N6O6+
• Molecular Weight: 377.42 g/mol
• Exact Mass: 377.21
• IUPAC Name: [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium
• SMILES: CC(O)(O)[C@H](CCC[NH+]=C(N)N)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O
• InChI: InChI=1S/C14H28N6O6/c1-14(25,26)9(3-2-6-18-13(16)17)20-10(21)7-19-12(24)8(15)4-5-11(22)23/h8-9,25-26H,2-7,15H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H4,16,17,18)/p+1/t8-,9-/m0/s1
• InChIKey: IMLNCWNFZBCWOL-IUCAKERBSA-O
• XLogP: -5.39
• TPSA: 227.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.42
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	6

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 [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium?

The IUPAC name of [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium (CID 119058128) is [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium is CC(O)(O)[C@H](CCC[NH+]=C(N)N)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O.

What is the InChIKey of [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium?

The InChIKey is IMLNCWNFZBCWOL-IUCAKERBSA-O. The full InChI is InChI=1S/C14H28N6O6/c1-14(25,26)9(3-2-6-18-13(16)17)20-10(21)7-19-12(24)8(15)4-5-11(22)23/h8-9,25-26H,2-7,15H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H4,16,17,18)/p+1/t8-,9-/m0/s1.

What are the key properties of [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium?

[(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium has a molecular weight of 377.42 g/mol, XLogP of -5.39, 12 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 119058128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).