(2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid

C26H23N3O6 — CID 175374639

About (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid

(2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid (PubChem CID 175374639) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid
• PubChem CID: 175374639
• Molecular Formula: C26H23N3O6
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.16
• IUPAC Name: (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid
• SMILES: Cc1c(Nc2noc3cc(/C=N/[C@@H](CO)C(=O)O)ccc23)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H23N3O6/c1-15-18(17-6-8-22-24(12-17)34-10-9-33-22)3-2-4-20(15)28-25-19-7-5-16(11-23(19)35-29-25)13-27-21(14-30)26(31)32/h2-8,11-13,21,30H,9-10,14H2,1H3,(H,28,29)(H,31,32)/b27-13+/t21-/m0/s1
• InChIKey: KURCAHHTSQTNQD-HFLRGAGPSA-N
• XLogP: 4.18
• TPSA: 126.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid (CID 175374639) is (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid is Cc1c(Nc2noc3cc(/C=N/[C@@H](CO)C(=O)O)ccc23)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid?

The InChIKey is KURCAHHTSQTNQD-HFLRGAGPSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-15-18(17-6-8-22-24(12-17)34-10-9-33-22)3-2-4-20(15)28-25-19-7-5-16(11-23(19)35-29-25)13-27-21(14-30)26(31)32/h2-8,11-13,21,30H,9-10,14H2,1H3,(H,28,29)(H,31,32)/b27-13+/t21-/m0/s1.

What are the key properties of (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid?

(2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid has a molecular weight of 473.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175374639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).