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

C27H28N2O5 — CID 11328662

IUPAC2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C27H28N2O5/c1-17-11-21(33-16-22-15-29(3)23-9-4-5-10-24(23)34-22)12-18(2)26(17)27(32)28-20-8-6-7-19(13-20)14-25(30)31/h4-13,22H,14-16H2,1-3H3,(H,28,32)(H,30,31)/t22-/m0/s1
InChIKeyBTRINOSIFKLWFT-QFIPXVFZSA-N
MW460.53 g/mol
LogP4.46
Rot. Bonds7

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

2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 11328662) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 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]phenyl]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]phenyl]acetic acid
PubChem CID11328662
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C27H28N2O5/c1-17-11-21(33-16-22-15-29(3)23-9-4-5-10-24(23)34-22)12-18(2)26(17)27(32)28-20-8-6-7-19(13-20)14-25(30)31/h4-13,22H,14-16H2,1-3H3,(H,28,32)(H,30,31)/t22-/m0/s1
InChIKeyBTRINOSIFKLWFT-QFIPXVFZSA-N
XLogP4.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.46
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]phenyl]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]phenyl]acetic acid (CID 11328662) is 2-[3-[[2,6-dimethyl-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-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]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]phenyl]acetic acid is Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cccc(CC(=O)O)c1.
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]phenyl]acetic acid?
The InChIKey is BTRINOSIFKLWFT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-17-11-21(33-16-22-15-29(3)23-9-4-5-10-24(23)34-22)12-18(2)26(17)27(32)28-20-8-6-7-19(13-20)14-25(30)31/h4-13,22H,14-16H2,1-3H3,(H,28,32)(H,30,31)/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]phenyl]acetic acid?
2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 460.53 g/mol, XLogP of 4.46, 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]phenyl]acetic acid is sourced from PubChem (CID 11328662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).