3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid

C15H20Cl2N2O3 — CID 122120214

IUPAC3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CC(=O)NCCc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C15H20Cl2N2O3/c1-10(15(21)22)8-19(2)9-13(20)18-7-6-11-4-3-5-12(16)14(11)17/h3-5,10H,6-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyAQUIKLOZMJWAJP-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.30
Rot. Bonds8

About 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid

3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (PubChem CID 122120214) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
PubChem CID122120214
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Name3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CC(=O)NCCc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C15H20Cl2N2O3/c1-10(15(21)22)8-19(2)9-13(20)18-7-6-11-4-3-5-12(16)14(11)17/h3-5,10H,6-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyAQUIKLOZMJWAJP-UHFFFAOYSA-N
XLogP2.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120321
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
2-[(2,3-dichlorophenyl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2698664
3-amino-N-[2-(2,3-dichlorophenyl)ethyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119736260
3-[[2-[[(3-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120208
3-[[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120110
methyl 3-[[2-(2,3-dichloroanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013612
4-[2-(2,3-dichlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672916
(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119736266
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
N-[2-(2,3-dichlorophenyl)ethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119736274
2-methyl-3-[methyl-[2-oxo-2-(4-phenylanilino)ethyl]amino]propanoic acid
CID 122120087

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (CID 122120214) is 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)CC(=O)NCCc1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is AQUIKLOZMJWAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3/c1-10(15(21)22)8-19(2)9-13(20)18-7-6-11-4-3-5-12(16)14(11)17/h3-5,10H,6-9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 347.24 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2,3-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122120214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).