2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

C26H26N2O6 — CID 67321023

IUPAC2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C26H26N2O6/c1-28-15-20(34-24-6-4-3-5-22(24)28)16-33-19-10-8-18(9-11-19)26(31)27-21-13-17(14-25(29)30)7-12-23(21)32-2/h3-13,20H,14-16H2,1-2H3,(H,27,31)(H,29,30)/t20-/m0/s1
InChIKeyVHXSJXQYNMLQEF-FQEVSTJZSA-N
MW462.50 g/mol
LogP3.85
Rot. Bonds8

About 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 67321023) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
PubChem CID67321023
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C26H26N2O6/c1-28-15-20(34-24-6-4-3-5-22(24)28)16-33-19-10-8-18(9-11-19)26(31)27-21-13-17(14-25(29)30)7-12-23(21)32-2/h3-13,20H,14-16H2,1-2H3,(H,27,31)(H,29,30)/t20-/m0/s1
InChIKeyVHXSJXQYNMLQEF-FQEVSTJZSA-N
XLogP3.85
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (CID 67321023) is 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1.
What is the InChIKey of 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The InChIKey is VHXSJXQYNMLQEF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-28-15-20(34-24-6-4-3-5-22(24)28)16-33-19-10-8-18(9-11-19)26(31)27-21-13-17(14-25(29)30)7-12-23(21)32-2/h3-13,20H,14-16H2,1-2H3,(H,27,31)(H,29,30)/t20-/m0/s1.
What are the key properties of 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 462.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 67321023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).