2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid

C16H19Cl2NO4 — CID 125152937

IUPAC2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C[C@H]1CCOC1
InChIInChI=1S/C16H19Cl2NO4/c17-13-2-1-12(14(18)8-13)3-5-19(9-16(21)22)15(20)7-11-4-6-23-10-11/h1-2,8,11H,3-7,9-10H2,(H,21,22)/t11-/m1/s1
InChIKeyRGNRQOFYGHKXQZ-LLVKDONJSA-N
MW360.24 g/mol
LogP2.88
Rot. Bonds7

About 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid

2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid (PubChem CID 125152937) has the molecular formula C16H19Cl2NO4 and a molecular weight of 360.24 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid
PubChem CID125152937
Molecular FormulaC16H19Cl2NO4
Molecular Weight360.24 g/mol
Exact Mass359.07
IUPAC Name2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C[C@H]1CCOC1
InChIInChI=1S/C16H19Cl2NO4/c17-13-2-1-12(14(18)8-13)3-5-19(9-16(21)22)15(20)7-11-4-6-23-10-11/h1-2,8,11H,3-7,9-10H2,(H,21,22)/t11-/m1/s1
InChIKeyRGNRQOFYGHKXQZ-LLVKDONJSA-N
XLogP2.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid (CID 125152937) is 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid is O=C(O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C[C@H]1CCOC1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid?
The InChIKey is RGNRQOFYGHKXQZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19Cl2NO4/c17-13-2-1-12(14(18)8-13)3-5-19(9-16(21)22)15(20)7-11-4-6-23-10-11/h1-2,8,11H,3-7,9-10H2,(H,21,22)/t11-/m1/s1.
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid?
2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid has a molecular weight of 360.24 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 125152937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).