4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid

C24H30N2O7 — CID 11626717

IUPAC4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid
SMILESCC(C)(Cc1ccc(OCCCC(=O)O)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C24H30N2O7/c1-24(2,12-15-5-7-17(8-6-15)32-9-3-4-22(30)31)25-13-20(28)18-10-16(27)11-19-23(18)33-14-21(29)26-19/h5-8,10-11,20,25,27-28H,3-4,9,12-14H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyFLIKHGRDOOGIAS-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.61
Rot. Bonds11

About 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid

4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid (PubChem CID 11626717) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid
PubChem CID11626717
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid
SMILESCC(C)(Cc1ccc(OCCCC(=O)O)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C24H30N2O7/c1-24(2,12-15-5-7-17(8-6-15)32-9-3-4-22(30)31)25-13-20(28)18-10-16(27)11-19-23(18)33-14-21(29)26-19/h5-8,10-11,20,25,27-28H,3-4,9,12-14H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyFLIKHGRDOOGIAS-UHFFFAOYSA-N
XLogP2.61
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid
CID 137446050
8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 22063449
6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid
CID 11533341
8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane
CID 160630942
8-[2-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 174839832
8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 66726158
carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 160512996
8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 45483843
4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
CID 45484583
6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 21072856
(Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 25066852
5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 59017257

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid (CID 11626717) is 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid is CC(C)(Cc1ccc(OCCCC(=O)O)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2.
What is the InChIKey of 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid?
The InChIKey is FLIKHGRDOOGIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-24(2,12-15-5-7-17(8-6-15)32-9-3-4-22(30)31)25-13-20(28)18-10-16(27)11-19-23(18)33-14-21(29)26-19/h5-8,10-11,20,25,27-28H,3-4,9,12-14H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid?
4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid has a molecular weight of 458.51 g/mol, XLogP of 2.61, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid is sourced from PubChem (CID 11626717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).