2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid

C29H32N2O6 — CID 68899825

IUPAC2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid
SMILESCCc1cc(C(=O)Nc2ccc(OC)c(CC(=O)O)c2)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C29H32N2O6/c1-5-19-14-23(29(34)30-21-10-11-25(35-4)20(13-21)15-28(32)33)18(2)12-27(19)36-17-22-16-31(3)24-8-6-7-9-26(24)37-22/h6-14,22H,5,15-17H2,1-4H3,(H,30,34)(H,32,33)/t22-/m0/s1
InChIKeyCBTITCKFOBVXLY-QFIPXVFZSA-N
MW504.58 g/mol
LogP4.72
Rot. Bonds9

About 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid

2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid (PubChem CID 68899825) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid
PubChem CID68899825
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid
SMILESCCc1cc(C(=O)Nc2ccc(OC)c(CC(=O)O)c2)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C29H32N2O6/c1-5-19-14-23(29(34)30-21-10-11-25(35-4)20(13-21)15-28(32)33)18(2)12-27(19)36-17-22-16-31(3)24-8-6-7-9-26(24)37-22/h6-14,22H,5,15-17H2,1-4H3,(H,30,34)(H,32,33)/t22-/m0/s1
InChIKeyCBTITCKFOBVXLY-QFIPXVFZSA-N
XLogP4.72
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-chloro-5-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11488801
2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid
CID 66782362
2-[5-[[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 66782533
2-[3-methyl-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56672019
2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67321023
2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 66782288
2-[4-methyl-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67313260
2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid
CID 66782477
2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid
CID 66781863
2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10227894
2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 54764677
methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate
CID 174481322

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid (CID 68899825) is 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid is CCc1cc(C(=O)Nc2ccc(OC)c(CC(=O)O)c2)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1.
What is the InChIKey of 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid?
The InChIKey is CBTITCKFOBVXLY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-5-19-14-23(29(34)30-21-10-11-25(35-4)20(13-21)15-28(32)33)18(2)12-27(19)36-17-22-16-31(3)24-8-6-7-9-26(24)37-22/h6-14,22H,5,15-17H2,1-4H3,(H,30,34)(H,32,33)/t22-/m0/s1.
What are the key properties of 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid?
2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid has a molecular weight of 504.58 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 68899825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).