(3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid

C14H17Cl2NO3 — CID 8852326

IUPAC(3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid
SMILESCC[C@@](C)(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-3-14(2,8-13(19)20)7-12(18)17-9-4-5-10(15)11(16)6-9/h4-6H,3,7-8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyVYTIFZCBASFWQZ-CQSZACIVSA-N
MW318.20 g/mol
LogP4.21
Rot. Bonds6

About (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid

(3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid (PubChem CID 8852326) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid
PubChem CID8852326
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name(3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid
SMILESCC[C@@](C)(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-3-14(2,8-13(19)20)7-12(18)17-9-4-5-10(15)11(16)6-9/h4-6H,3,7-8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyVYTIFZCBASFWQZ-CQSZACIVSA-N
XLogP4.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(3,4-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801945
(3R)-3-ethyl-3-methyl-5-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxopentanoic acid
CID 8893593
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
5-(5-chloro-2-methoxyanilino)-3-ethyl-3-methyl-5-oxopentanoic acid
CID 129040731
[2-(3,4-dichloroanilino)-2-oxoethyl]carbamic acid
CID 71381636
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
2-(4-chloroanilino)-N-(3,4-dichlorophenyl)acetamide
CID 54810250
N-[4-(3,4-dichloroanilino)phenyl]propanamide
CID 112989591
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
CID 108866426
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838290
N-(3,4-dichlorophenyl)-2-(N-ethylanilino)acetamide
CID 54808800

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid (CID 8852326) is (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid is CC[C@@](C)(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid?
The InChIKey is VYTIFZCBASFWQZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-3-14(2,8-13(19)20)7-12(18)17-9-4-5-10(15)11(16)6-9/h4-6H,3,7-8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid?
(3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid has a molecular weight of 318.20 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 8852326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).