2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid

C18H21Cl2NO5 — CID 68747551

IUPAC2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid
SMILESO=C(O)CC1(C(=O)NCC(Cc2cc(Cl)cc(Cl)c2)C(=O)O)CCCC1
InChIInChI=1S/C18H21Cl2NO5/c19-13-6-11(7-14(20)8-13)5-12(16(24)25)10-21-17(26)18(9-15(22)23)3-1-2-4-18/h6-8,12H,1-5,9-10H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyUZJJEMBQSCUVKN-UHFFFAOYSA-N
MW402.27 g/mol
LogP3.39
Rot. Bonds8

About 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid

2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid (PubChem CID 68747551) has the molecular formula C18H21Cl2NO5 and a molecular weight of 402.27 g/mol. Its IUPAC name is 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid
PubChem CID68747551
Molecular FormulaC18H21Cl2NO5
Molecular Weight402.27 g/mol
Exact Mass401.08
IUPAC Name2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid
SMILESO=C(O)CC1(C(=O)NCC(Cc2cc(Cl)cc(Cl)c2)C(=O)O)CCCC1
InChIInChI=1S/C18H21Cl2NO5/c19-13-6-11(7-14(20)8-13)5-12(16(24)25)10-21-17(26)18(9-15(22)23)3-1-2-4-18/h6-8,12H,1-5,9-10H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyUZJJEMBQSCUVKN-UHFFFAOYSA-N
XLogP3.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)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 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid?
The IUPAC name of 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid (CID 68747551) is 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid.
What is the SMILES notation for 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid?
The canonical SMILES for 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid is O=C(O)CC1(C(=O)NCC(Cc2cc(Cl)cc(Cl)c2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid?
The InChIKey is UZJJEMBQSCUVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO5/c19-13-6-11(7-14(20)8-13)5-12(16(24)25)10-21-17(26)18(9-15(22)23)3-1-2-4-18/h6-8,12H,1-5,9-10H2,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid?
2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid has a molecular weight of 402.27 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 68747551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).