(2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C15H17ClN2O4 — CID 59516164

IUPAC(2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](Nc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClN2O4/c1-15(2,3)22-13(19)7-12(14(20)21)18-10-5-4-9(8-17)11(16)6-10/h4-6,12,18H,7H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyBWFAJMYEIRZVGT-LBPRGKRZSA-N
MW324.76 g/mol
LogP2.81
Rot. Bonds5

About (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 59516164) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID59516164
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Name(2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](Nc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClN2O4/c1-15(2,3)22-13(19)7-12(14(20)21)18-10-5-4-9(8-17)11(16)6-10/h4-6,12,18H,7H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyBWFAJMYEIRZVGT-LBPRGKRZSA-N
XLogP2.81
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[N-(3-chloro-4-methylphenyl)carbamoyl]-2-(cyclohexylamino)propanoic acid
CID 3373129
4-((3-Chloro-4-methylphenyl)amino)-2-((2-(2-hydroxyethoxy)ethyl)amino)-4-oxobutanoic acid
CID 18581051
1,1-Dimethylethyl 2-[(3-chloro-4-cyanophenyl)(2,2,2-trifluoroethyl)amino]butanoate
CID 11485715
2-[(3-Chloro-4-cyanophenyl)(2,2,2-trifluoroethyl)amino]butanoic acid
CID 57633752
N~2~-allyl-N~4~-(3-chloro-4-methylphenyl)asparagine
CID 2955183
4-(3-Chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 3373128
4-(3-Chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid
CID 3373130
3-[N-(3-chloro-2-methylphenyl)carbamoyl]-2-(prop-2-enylamino)propanoic acid
CID 3543381
3-[N-(3-chloro-4-methylphenyl)carbamoyl]-2-[benzylamino]propanoic acid
CID 3683572
N-(3-chloro-4-methylphenyl)-N~2~-(2-methylpropyl)asparagine
CID 16443470
4-((3-Chloro-4-methylphenyl)amino)-4-oxo-2-(pentylamino)butanoic acid
CID 16443472
2-Methylpropyl 2-(3-chloro-4-cyanoanilino)propanoate
CID 9795715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 59516164) is (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](Nc1ccc(C#N)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is BWFAJMYEIRZVGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-15(2,3)22-13(19)7-12(14(20)21)18-10-5-4-9(8-17)11(16)6-10/h4-6,12,18H,7H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 324.76 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-cyanoanilino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 59516164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).