2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid

C26H37N5O7 — CID 10256494

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 10256494) has the molecular formula C26H37N5O7 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid
• PubChem CID: 10256494
• Molecular Formula: C26H37N5O7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.27
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid
• SMILES: CO[C@@H](Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
• InChI: InChI=1S/C20H23NO5.C6H14N4O2/c1-24-19(20(22)23)14-15-6-8-16(9-7-15)25-12-10-21-11-13-26-18-5-3-2-4-17(18)21;7-4(5(11)12)2-1-3-10-6(8)9/h2-9,19H,10-14H2,1H3,(H,22,23);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t19-;/m0./s1
• InChIKey: MOIQQNWSZIPYCF-FYZYNONXSA-N
• XLogP: 1.06
• TPSA: 195.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	5
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 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid (CID 10256494) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid?

The InChIKey is MOIQQNWSZIPYCF-FYZYNONXSA-N. The full InChI is InChI=1S/C20H23NO5.C6H14N4O2/c1-24-19(20(22)23)14-15-6-8-16(9-7-15)25-12-10-21-11-13-26-18-5-3-2-4-17(18)21;7-4(5(11)12)2-1-3-10-6(8)9/h2-9,19H,10-14H2,1H3,(H,22,23);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t19-;/m0./s1.

What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid?

2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 531.61 g/mol, XLogP of 1.06, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 10256494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).