(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid

C28H41FN6O6 — CID 69204841

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid (PubChem CID 69204841) has the molecular formula C28H41FN6O6 and a molecular weight of 576.67 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
• PubChem CID: 69204841
• Molecular Formula: C28H41FN6O6
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.31
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C22H27FN2O4.C6H14N4O2/c1-2-28-21(22(26)27)14-16-4-7-18(8-5-16)24-10-3-11-25-12-13-29-20-15-17(23)6-9-19(20)25;7-4(5(11)12)2-1-3-10-6(8)9/h4-9,15,21,24H,2-3,10-14H2,1H3,(H,26,27);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
• InChIKey: IZCJZVYDHFMHJR-VWMHFEHESA-N
• XLogP: 2.01
• TPSA: 198.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	6
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 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid (CID 69204841) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid is CCOC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?

The InChIKey is IZCJZVYDHFMHJR-VWMHFEHESA-N. The full InChI is InChI=1S/C22H27FN2O4.C6H14N4O2/c1-2-28-21(22(26)27)14-16-4-7-18(8-5-16)24-10-3-11-25-12-13-29-20-15-17(23)6-9-19(20)25;7-4(5(11)12)2-1-3-10-6(8)9/h4-9,15,21,24H,2-3,10-14H2,1H3,(H,26,27);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid has a molecular weight of 576.67 g/mol, XLogP of 2.01, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid is sourced from PubChem (CID 69204841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).