4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid

C13H16ClNO4 — CID 120602694

IUPAC4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid
SMILESCOCC(NC(=O)CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4/c1-19-8-11(9-2-4-10(14)5-3-9)15-12(16)6-7-13(17)18/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFFYSATJZNUOXHG-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.01
Rot. Bonds7

About 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid

4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid (PubChem CID 120602694) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid
PubChem CID120602694
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid
SMILESCOCC(NC(=O)CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4/c1-19-8-11(9-2-4-10(14)5-3-9)15-12(16)6-7-13(17)18/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFFYSATJZNUOXHG-UHFFFAOYSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[1-(4-chlorophenyl)propyl]propanamide;hydrochloride
CID 119276743
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]phenyl]acetamide
CID 99840683
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-methylpyrazole-4-carboxamide
CID 99836717
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
N-[1-(4-chlorophenyl)-4-methylpentyl]-2-(2-methoxyethylamino)acetamide
CID 119730916
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-4-oxobutanoic acid
CID 106155382
N-[2-(4-chlorophenyl)-1-phenylethyl]-2-(2-methoxyethoxy)acetamide
CID 60548393
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
CID 154832871
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid (CID 120602694) is 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid is COCC(NC(=O)CCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid?
The InChIKey is FFYSATJZNUOXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-19-8-11(9-2-4-10(14)5-3-9)15-12(16)6-7-13(17)18/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid?
4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 120602694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).