2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid

C27H26N2O5 — CID 140505201

IUPAC2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CNC(CCC(=O)c2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C27H26N2O5/c1-18(27(31)32)33-21-11-7-8-19(16-21)17-28-23(14-15-24(30)20-9-3-2-4-10-20)26-29-22-12-5-6-13-25(22)34-26/h2-13,16,18,23,28H,14-15,17H2,1H3,(H,31,32)
InChIKeySGHMFRMVJVNYNK-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.17
Rot. Bonds11

About 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid

2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 140505201) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid
PubChem CID140505201
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CNC(CCC(=O)c2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C27H26N2O5/c1-18(27(31)32)33-21-11-7-8-19(16-21)17-28-23(14-15-24(30)20-9-3-2-4-10-20)26-29-22-12-5-6-13-25(22)34-26/h2-13,16,18,23,28H,14-15,17H2,1H3,(H,31,32)
InChIKeySGHMFRMVJVNYNK-UHFFFAOYSA-N
XLogP5.17
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[3-[[[1,3-benzoxazol-2-yl(cyclopropyl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 18766542
2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid
CID 11743418
2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid
CID 21054993
N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-phenylmethoxybenzamide
CID 110278892
(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
CID 51966317
N-[(3-methoxyphenyl)methyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 53089540
tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate
CID 21090541
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-3,5-dimethoxybenzamide
CID 9049529
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
CID 70806512
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-4-methoxybenzamide
CID 9049434

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid (CID 140505201) is 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid is CC(Oc1cccc(CNC(CCC(=O)c2ccccc2)c2nc3ccccc3o2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is SGHMFRMVJVNYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18(27(31)32)33-21-11-7-8-19(16-21)17-28-23(14-15-24(30)20-9-3-2-4-10-20)26-29-22-12-5-6-13-25(22)34-26/h2-13,16,18,23,28H,14-15,17H2,1H3,(H,31,32).
What are the key properties of 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid?
2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 140505201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).