3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid

C22H27NO5 — CID 91413963

IUPAC3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(=COc1ccc(CC(OC(C)C)C(=O)O)cc1)NOCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-16(2)28-21(22(24)25)13-18-9-11-20(12-10-18)26-14-17(3)23-27-15-19-7-5-4-6-8-19/h4-12,14,16,21,23H,13,15H2,1-3H3,(H,24,25)
InChIKeyXQPXDIKMGNHGAL-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.07
Rot. Bonds11

About 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 91413963) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID91413963
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(=COc1ccc(CC(OC(C)C)C(=O)O)cc1)NOCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-16(2)28-21(22(24)25)13-18-9-11-20(12-10-18)26-14-17(3)23-27-15-19-7-5-4-6-8-19/h4-12,14,16,21,23H,13,15H2,1-3H3,(H,24,25)
InChIKeyXQPXDIKMGNHGAL-UHFFFAOYSA-N
XLogP4.07
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
(3R)-3-hydroxy-N-phenylmethoxybutanamide
CID 11106604
3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 69009327
[4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium
CID 142193292
2-bromo-3-methyl-N-phenylmethoxybutanamide
CID 64974144
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid (CID 91413963) is 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid is CC(=COc1ccc(CC(OC(C)C)C(=O)O)cc1)NOCc1ccccc1.
What is the InChIKey of 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is XQPXDIKMGNHGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-16(2)28-21(22(24)25)13-18-9-11-20(12-10-18)26-14-17(3)23-27-15-19-7-5-4-6-8-19/h4-12,14,16,21,23H,13,15H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 385.46 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 91413963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).