3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C14H18ClNO4 — CID 67538089

IUPAC3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(N)C(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)11(16)10(12(17)18)8-4-6-9(15)7-5-8/h4-7,10-11H,16H2,1-3H3,(H,17,18)
InChIKeyPQDMCBAYPJVQAZ-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.18
Rot. Bonds4

About 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 67538089) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID67538089
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(N)C(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)11(16)10(12(17)18)8-4-6-9(15)7-5-8/h4-7,10-11H,16H2,1-3H3,(H,17,18)
InChIKeyPQDMCBAYPJVQAZ-UHFFFAOYSA-N
XLogP2.18
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454
2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 68676560
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl 2-[1-(4-chlorophenyl)ethylamino]propanoate
CID 64686510
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate
CID 21120974

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 67538089) is 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C(N)C(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is PQDMCBAYPJVQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)11(16)10(12(17)18)8-4-6-9(15)7-5-8/h4-7,10-11H,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 67538089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).