3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid

C13H16Cl2N2O4 — CID 66172630

IUPAC3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)NCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O4/c1-13(21,11(18)19)7-17-12(20)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6,21H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLLECPQZHXZBARX-UHFFFAOYSA-N
MW335.19 g/mol
LogP1.67
Rot. Bonds6

About 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172630) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66172630
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)NCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O4/c1-13(21,11(18)19)7-17-12(20)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6,21H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLLECPQZHXZBARX-UHFFFAOYSA-N
XLogP1.67
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173969
1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
CID 47103763
3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79629031
1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-phenylethyl)urea
CID 108989118
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173045
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
3-amino-N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethylpropanamide
CID 81484637
1-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885487
2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 68726093
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109635
2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 43095602
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66172630) is 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)NCCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is LLECPQZHXZBARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-13(21,11(18)19)7-17-12(20)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6,21H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 335.19 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).