2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid

C23H29NO6 — CID 22633458

IUPAC2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCCC(NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H29NO6/c1-4-28-22(27)23(2,3)30-19-12-10-18(11-13-19)29-15-14-20(21(25)26)24-16-17-8-6-5-7-9-17/h5-13,20,24H,4,14-16H2,1-3H3,(H,25,26)
InChIKeyGCIZGRHYYMSDSR-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.42
Rot. Bonds12

About 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid

2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid (PubChem CID 22633458) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid
PubChem CID22633458
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCCC(NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H29NO6/c1-4-28-22(27)23(2,3)30-19-12-10-18(11-13-19)29-15-14-20(21(25)26)24-16-17-8-6-5-7-9-17/h5-13,20,24H,4,14-16H2,1-3H3,(H,25,26)
InChIKeyGCIZGRHYYMSDSR-UHFFFAOYSA-N
XLogP3.42
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate
CID 58754019
ethyl 2-[2-(benzylamino)phenoxy]-2-methylpropanoate
CID 70676553
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate
CID 58754079
ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate
CID 142118363

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid?
The IUPAC name of 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid (CID 22633458) is 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid.
What is the SMILES notation for 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid?
The canonical SMILES for 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid is CCOC(=O)C(C)(C)Oc1ccc(OCCC(NCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid?
The InChIKey is GCIZGRHYYMSDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-4-28-22(27)23(2,3)30-19-12-10-18(11-13-19)29-15-14-20(21(25)26)24-16-17-8-6-5-7-9-17/h5-13,20,24H,4,14-16H2,1-3H3,(H,25,26).
What are the key properties of 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid?
2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid is sourced from PubChem (CID 22633458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).