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

C20H22ClNO4 — CID 3462168

IUPAC3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySDBGZTAIXGRTER-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.00
Rot. Bonds8

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

3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 3462168) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
PubChem CID3462168
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySDBGZTAIXGRTER-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid (CID 3462168) is 3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is SDBGZTAIXGRTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 375.85 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 3462168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).