(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid

C21H22ClNO5 — CID 2526838

IUPAC(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid
SMILESC=CCc1ccc(OCC(=O)N[C@H](CC(=O)O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C21H22ClNO5/c1-3-4-14-5-10-18(19(11-14)27-2)28-13-20(24)23-17(12-21(25)26)15-6-8-16(22)9-7-15/h3,5-11,17H,1,4,12-13H2,2H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyBMGAVDIACUBBIR-QGZVFWFLSA-N
MW403.86 g/mol
LogP3.79
Rot. Bonds10

About (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid

(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid (PubChem CID 2526838) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid
PubChem CID2526838
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid
SMILESC=CCc1ccc(OCC(=O)N[C@H](CC(=O)O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C21H22ClNO5/c1-3-4-14-5-10-18(19(11-14)27-2)28-13-20(24)23-17(12-21(25)26)15-6-8-16(22)9-7-15/h3,5-11,17H,1,4,12-13H2,2H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyBMGAVDIACUBBIR-QGZVFWFLSA-N
XLogP3.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 7714022
2-(3,4-difluorophenyl)-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-N-methylacetamide
CID 78834446
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
N-(1-amino-4-methylpentan-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 119586257
N-(1-amino-4-methylpentan-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide;hydrochloride
CID 119586256
N-[cyclopropyl-(4-methylphenyl)methyl]-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 24582522
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804216
(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 7045109
(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
CID 7045114
methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 55776227
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
N-butyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 78767935

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid (CID 2526838) is (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid is C=CCc1ccc(OCC(=O)N[C@H](CC(=O)O)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is BMGAVDIACUBBIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-3-4-14-5-10-18(19(11-14)27-2)28-13-20(24)23-17(12-21(25)26)15-6-8-16(22)9-7-15/h3,5-11,17H,1,4,12-13H2,2H3,(H,23,24)(H,25,26)/t17-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid?
(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 403.86 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 2526838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).