(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C14H16Cl2O4 — CID 67497383

IUPAC(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H16Cl2O4/c1-14(2,3)20-13(19)10(12(17)18)6-8-4-5-9(15)7-11(8)16/h4-5,7,10H,6H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyLRFRPSLFUJFUEA-JTQLQIEISA-N
MW319.18 g/mol
LogP3.58
Rot. Bonds4

About (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 67497383) has the molecular formula C14H16Cl2O4 and a molecular weight of 319.18 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID67497383
Molecular FormulaC14H16Cl2O4
Molecular Weight319.18 g/mol
Exact Mass318.04
IUPAC Name(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H16Cl2O4/c1-14(2,3)20-13(19)10(12(17)18)6-8-4-5-9(15)7-11(8)16/h4-5,7,10H,6H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyLRFRPSLFUJFUEA-JTQLQIEISA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate
CID 139561746
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721
(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383620
(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57361696
4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81008936
tert-butyl 2-chloro-2-(2,4-dichlorophenyl)acetate
CID 54191230
2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 13034852
3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22557135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 67497383) is (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is LRFRPSLFUJFUEA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16Cl2O4/c1-14(2,3)20-13(19)10(12(17)18)6-8-4-5-9(15)7-11(8)16/h4-5,7,10H,6H2,1-3H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 319.18 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 67497383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).