(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid

C21H24O7 — CID 69423428

IUPAC(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
SMILESCOC(=O)c1ccc(OCCCOc2ccc(C[C@H](OC)C(=O)O)cc2)cc1
InChIInChI=1S/C21H24O7/c1-25-19(20(22)23)14-15-4-8-17(9-5-15)27-12-3-13-28-18-10-6-16(7-11-18)21(24)26-2/h4-11,19H,3,12-14H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyNPAGBXAUQSCNIK-IBGZPJMESA-N
MW388.42 g/mol
LogP2.96
Rot. Bonds11

About (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid

(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid (PubChem CID 69423428) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
PubChem CID69423428
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
SMILESCOC(=O)c1ccc(OCCCOc2ccc(C[C@H](OC)C(=O)O)cc2)cc1
InChIInChI=1S/C21H24O7/c1-25-19(20(22)23)14-15-4-8-17(9-5-15)27-12-3-13-28-18-10-6-16(7-11-18)21(24)26-2/h4-11,19H,3,12-14H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyNPAGBXAUQSCNIK-IBGZPJMESA-N
XLogP2.96
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid
CID 58822714
3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
CID 70322983

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid (CID 69423428) is (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid is COC(=O)c1ccc(OCCCOc2ccc(C[C@H](OC)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is NPAGBXAUQSCNIK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24O7/c1-25-19(20(22)23)14-15-4-8-17(9-5-15)27-12-3-13-28-18-10-6-16(7-11-18)21(24)26-2/h4-11,19H,3,12-14H2,1-2H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid?
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 388.42 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69423428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).