(2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide

C22H25ClN2O3 — CID 25109991

IUPAC(2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@@H](CC(=O)NCc1ccc(Cl)cc1)C(=O)NC[C@H](O)c1ccccc1
InChIInChI=1S/C22H25ClN2O3/c1-2-6-18(13-21(27)24-14-16-9-11-19(23)12-10-16)22(28)25-15-20(26)17-7-4-3-5-8-17/h2-5,7-12,18,20,26H,1,6,13-15H2,(H,24,27)(H,25,28)/t18-,20-/m0/s1
InChIKeyUDQMKULIZZWQCG-ICSRJNTNSA-N
MW400.91 g/mol
LogP3.39
Rot. Bonds10

About (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide

(2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide (PubChem CID 25109991) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide
PubChem CID25109991
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@@H](CC(=O)NCc1ccc(Cl)cc1)C(=O)NC[C@H](O)c1ccccc1
InChIInChI=1S/C22H25ClN2O3/c1-2-6-18(13-21(27)24-14-16-9-11-19(23)12-10-16)22(28)25-15-20(26)17-7-4-3-5-8-17/h2-5,7-12,18,20,26H,1,6,13-15H2,(H,24,27)(H,25,28)/t18-,20-/m0/s1
InChIKeyUDQMKULIZZWQCG-ICSRJNTNSA-N
XLogP3.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide 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 (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide?
The IUPAC name of (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide (CID 25109991) is (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide is C=CC[C@@H](CC(=O)NCc1ccc(Cl)cc1)C(=O)NC[C@H](O)c1ccccc1.
What is the InChIKey of (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide?
The InChIKey is UDQMKULIZZWQCG-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-2-6-18(13-21(27)24-14-16-9-11-19(23)12-10-16)22(28)25-15-20(26)17-7-4-3-5-8-17/h2-5,7-12,18,20,26H,1,6,13-15H2,(H,24,27)(H,25,28)/t18-,20-/m0/s1.
What are the key properties of (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide?
(2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide has a molecular weight of 400.91 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 25109991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).