(3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid

C20H22ClNO4 — CID 7045006

IUPAC(3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid
SMILESCC(C)c1ccccc1OCC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO4/c1-13(2)16-5-3-4-6-18(16)26-12-19(23)22-17(11-20(24)25)14-7-9-15(21)10-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t17-/m0/s1
InChIKeyJPBYZVXBICUHIA-KRWDZBQOSA-N
MW375.85 g/mol
LogP4.17
Rot. Bonds8

About (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid

(3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid (PubChem CID 7045006) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid
PubChem CID7045006
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid
SMILESCC(C)c1ccccc1OCC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO4/c1-13(2)16-5-3-4-6-18(16)26-12-19(23)22-17(11-20(24)25)14-7-9-15(21)10-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t17-/m0/s1
InChIKeyJPBYZVXBICUHIA-KRWDZBQOSA-N
XLogP4.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-(2-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461296
N-[1-(4-methylphenyl)propyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 17328368
N-propan-2-yl-2-(2-propan-2-ylphenoxy)acetamide
CID 19168088
(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 7045109
N-(1,3-dihydroxypropan-2-yl)-2-(2-propan-2-ylphenoxy)acetamide
CID 65315716
3-(4-ethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3938884
(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
CID 7045114
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 8752279
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 7045026
3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3992171
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
N-[(4-chlorophenyl)methylideneamino]-2-(2-propan-2-ylphenoxy)acetamide
CID 922562

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid (CID 7045006) is (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid is CC(C)c1ccccc1OCC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is JPBYZVXBICUHIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-13(2)16-5-3-4-6-18(16)26-12-19(23)22-17(11-20(24)25)14-7-9-15(21)10-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t17-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 375.85 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 7045006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).