(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C24H44N4O10 — CID 87222379

About (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87222379) has the molecular formula C24H44N4O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 87222379
• Molecular Formula: C24H44N4O10
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.31
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C18H36N4O3.C6H8O7/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t15-;/m0./s1
• InChIKey: AKUQMCBSTSIRJR-RSAXXLAASA-N
• XLogP: 1.28
• TPSA: 262.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87222379) is (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is AKUQMCBSTSIRJR-RSAXXLAASA-N. The full InChI is InChI=1S/C18H36N4O3.C6H8O7/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t15-;/m0./s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?

(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 548.63 g/mol, XLogP of 1.28, 21 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87222379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).