(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid

C18H23N5O6 — CID 57116116

About (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid

(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid (PubChem CID 57116116) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid
• PubChem CID: 57116116
• Molecular Formula: C18H23N5O6
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.16
• IUPAC Name: (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid
• SMILES: C#CCCC(=O)N[C@@H](CNC(=O)c1ccc(OCCN=C(N)N)cc1O)C(=O)O
• InChI: InChI=1S/C18H23N5O6/c1-2-3-4-15(25)23-13(17(27)28)10-22-16(26)12-6-5-11(9-14(12)24)29-8-7-21-18(19)20/h1,5-6,9,13,24H,3-4,7-8,10H2,(H,22,26)(H,23,25)(H,27,28)(H4,19,20,21)/t13-/m0/s1
• InChIKey: LNFMQBDUZSXMNR-ZDUSSCGKSA-N
• XLogP: -1.24
• TPSA: 189.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid?

The IUPAC name of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid (CID 57116116) is (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid?

The canonical SMILES for (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid is C#CCCC(=O)N[C@@H](CNC(=O)c1ccc(OCCN=C(N)N)cc1O)C(=O)O.

What is the InChIKey of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid?

The InChIKey is LNFMQBDUZSXMNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O6/c1-2-3-4-15(25)23-13(17(27)28)10-22-16(26)12-6-5-11(9-14(12)24)29-8-7-21-18(19)20/h1,5-6,9,13,24H,3-4,7-8,10H2,(H,22,26)(H,23,25)(H,27,28)(H4,19,20,21)/t13-/m0/s1.

What are the key properties of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid?

(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid has a molecular weight of 405.41 g/mol, XLogP of -1.24, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid is sourced from PubChem (CID 57116116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).