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

C14H16Cl2O4 — CID 91666109

IUPAC(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H16Cl2O4/c1-14(2,3)20-13(19)9(12(17)18)6-8-4-5-10(15)11(16)7-8/h4-5,7,9H,6H2,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeySTMBFLJINLZUNC-SECBINFHSA-N
MW319.18 g/mol
LogP3.58
Rot. Bonds4

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

(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 91666109) has the molecular formula C14H16Cl2O4 and a molecular weight of 319.18 g/mol. Its IUPAC name is (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID91666109
Molecular FormulaC14H16Cl2O4
Molecular Weight319.18 g/mol
Exact Mass318.04
IUPAC Name(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H16Cl2O4/c1-14(2,3)20-13(19)9(12(17)18)6-8-4-5-10(15)11(16)7-8/h4-5,7,9H,6H2,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeySTMBFLJINLZUNC-SECBINFHSA-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'}

Analyze (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174579780
(3R)-4-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009785
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 141405231
(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416345
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117115210
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 69261694

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 91666109) is (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is STMBFLJINLZUNC-SECBINFHSA-N. The full InChI is InChI=1S/C14H16Cl2O4/c1-14(2,3)20-13(19)9(12(17)18)6-8-4-5-10(15)11(16)7-8/h4-5,7,9H,6H2,1-3H3,(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2R)-2-[(3,4-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 (2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 91666109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).