2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid

C28H30N2O5 — CID 11202310

IUPAC2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1NC(=O)c1c(C)cc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIInChI=1S/C28H30N2O5/c1-17-9-10-20(14-26(31)32)13-23(17)29-28(33)27-18(2)11-21(12-19(27)3)34-16-22-15-30(4)24-7-5-6-8-25(24)35-22/h5-13,22H,14-16H2,1-4H3,(H,29,33)(H,31,32)/t22-/m0/s1
InChIKeyMCJBGFFYRJASCF-QFIPXVFZSA-N
MW474.56 g/mol
LogP4.77
Rot. Bonds7

About 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid

2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid (PubChem CID 11202310) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid
PubChem CID11202310
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1NC(=O)c1c(C)cc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIInChI=1S/C28H30N2O5/c1-17-9-10-20(14-26(31)32)13-23(17)29-28(33)27-18(2)11-21(12-19(27)3)34-16-22-15-30(4)24-7-5-6-8-25(24)35-22/h5-13,22H,14-16H2,1-4H3,(H,29,33)(H,31,32)/t22-/m0/s1
InChIKeyMCJBGFFYRJASCF-QFIPXVFZSA-N
XLogP4.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid (CID 11202310) is 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)cc1NC(=O)c1c(C)cc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C.
What is the InChIKey of 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid?
The InChIKey is MCJBGFFYRJASCF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-17-9-10-20(14-26(31)32)13-23(17)29-28(33)27-18(2)11-21(12-19(27)3)34-16-22-15-30(4)24-7-5-6-8-25(24)35-22/h5-13,22H,14-16H2,1-4H3,(H,29,33)(H,31,32)/t22-/m0/s1.
What are the key properties of 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid?
2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid has a molecular weight of 474.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid is sourced from PubChem (CID 11202310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).