3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid

C25H29ClN2O6 — CID 90369215

IUPAC3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid
SMILESO=C(O)CCC(=O)NC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(CN1CCOCC1)C(=O)O
InChIInChI=1S/C25H29ClN2O6/c26-20-3-1-2-19(15-20)18-6-4-17(5-7-18)14-22(27-23(29)8-9-24(30)31)21(25(32)33)16-28-10-12-34-13-11-28/h1-7,15,21-22H,8-14,16H2,(H,27,29)(H,30,31)(H,32,33)
InChIKeyLLSAYPHHNDCRMO-UHFFFAOYSA-N
MW488.97 g/mol
LogP2.93
Rot. Bonds11

About 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid

3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid (PubChem CID 90369215) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid.

Molecular Properties

Compound Name3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid
PubChem CID90369215
Molecular FormulaC25H29ClN2O6
Molecular Weight488.97 g/mol
Exact Mass488.17
IUPAC Name3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid
SMILESO=C(O)CCC(=O)NC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(CN1CCOCC1)C(=O)O
InChIInChI=1S/C25H29ClN2O6/c26-20-3-1-2-19(15-20)18-6-4-17(5-7-18)14-22(27-23(29)8-9-24(30)31)21(25(32)33)16-28-10-12-34-13-11-28/h1-7,15,21-22H,8-14,16H2,(H,27,29)(H,30,31)(H,32,33)
InChIKeyLLSAYPHHNDCRMO-UHFFFAOYSA-N
XLogP2.93
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic 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-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid?
The IUPAC name of 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid (CID 90369215) is 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid.
What is the SMILES notation for 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid?
The canonical SMILES for 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid is O=C(O)CCC(=O)NC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(CN1CCOCC1)C(=O)O.
What is the InChIKey of 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid?
The InChIKey is LLSAYPHHNDCRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O6/c26-20-3-1-2-19(15-20)18-6-4-17(5-7-18)14-22(27-23(29)8-9-24(30)31)21(25(32)33)16-28-10-12-34-13-11-28/h1-7,15,21-22H,8-14,16H2,(H,27,29)(H,30,31)(H,32,33).
What are the key properties of 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid?
3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid has a molecular weight of 488.97 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid is sourced from PubChem (CID 90369215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).