Skip to content

3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid

C21H23NO8 — CID 168648913

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)c(OC)c(OC)c2)C=CC=C1
InChIInChI=1S/C21H23NO8/c1-27-16-12-14(11-13(19(16)28-2)8-9-17(23)24)22-10-6-5-7-15(20(25)29-3)18(22)21(26)30-4/h5-7,10-12H,8-9H2,1-4H3,(H,23,24)
InChIKeyHFVWIHHXYKUMMD-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.21
Rot. Bonds8

About 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid

3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid (PubChem CID 168648913) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
PubChem CID168648913
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)c(OC)c(OC)c2)C=CC=C1
InChIInChI=1S/C21H23NO8/c1-27-16-12-14(11-13(19(16)28-2)8-9-17(23)24)22-10-6-5-7-15(20(25)29-3)18(22)21(26)30-4/h5-7,10-12H,8-9H2,1-4H3,(H,23,24)
InChIKeyHFVWIHHXYKUMMD-UHFFFAOYSA-N
XLogP2.21
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid (CID 168648913) is 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)c(OC)c(OC)c2)C=CC=C1.
What is the InChIKey of 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
The InChIKey is HFVWIHHXYKUMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-27-16-12-14(11-13(19(16)28-2)8-9-17(23)24)22-10-6-5-7-15(20(25)29-3)18(22)21(26)30-4/h5-7,10-12H,8-9H2,1-4H3,(H,23,24).
What are the key properties of 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid has a molecular weight of 417.41 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 168648913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.