(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid

C23H29NO6 — CID 58822714

IUPAC(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCCOc2ccc(NC(=O)C(C)(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H29NO6/c1-23(2,3)22(27)24-17-7-11-19(12-8-17)30-14-13-29-18-9-5-16(6-10-18)15-20(28-4)21(25)26/h5-12,20H,13-15H2,1-4H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyDEWGEXHKEONXLE-FQEVSTJZSA-N
MW415.49 g/mol
LogP3.77
Rot. Bonds10

About (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid

(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 58822714) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid
PubChem CID58822714
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCCOc2ccc(NC(=O)C(C)(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H29NO6/c1-23(2,3)22(27)24-17-7-11-19(12-8-17)30-14-13-29-18-9-5-16(6-10-18)15-20(28-4)21(25)26/h5-12,20H,13-15H2,1-4H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyDEWGEXHKEONXLE-FQEVSTJZSA-N
XLogP3.77
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methoxy-3-[4-[2-[4-(pyridine-3-carbonylamino)phenoxy]ethoxy]phenyl]propanoic acid
CID 58822795
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid
CID 155057390
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
N-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,2-dimethylpropanamide
CID 58408889
(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid
CID 71207534
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid (CID 58822714) is (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(OCCOc2ccc(NC(=O)C(C)(C)C)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is DEWGEXHKEONXLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29NO6/c1-23(2,3)22(27)24-17-7-11-19(12-8-17)30-14-13-29-18-9-5-16(6-10-18)15-20(28-4)21(25)26/h5-12,20H,13-15H2,1-4H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid?
(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 58822714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).