(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid

C17H20N2O4 — CID 51402578

IUPAC(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C[C@H](NCc2ccco2)C(=O)O)c(C)c1
InChIInChI=1S/C17H20N2O4/c1-11-5-6-14(12(2)8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h3-8,15,18H,9-10H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyKBLLIJMOFHJJFN-HNNXBMFYSA-N
MW316.36 g/mol
LogP2.47
Rot. Bonds7

About (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid

(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid (PubChem CID 51402578) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
PubChem CID51402578
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C[C@H](NCc2ccco2)C(=O)O)c(C)c1
InChIInChI=1S/C17H20N2O4/c1-11-5-6-14(12(2)8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h3-8,15,18H,9-10H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyKBLLIJMOFHJJFN-HNNXBMFYSA-N
XLogP2.47
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 4095700
2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid
CID 18858543
(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid
CID 7591589
N-(2,4-dimethylphenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8696064
(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 1297837
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 5008084
N-(4-chloro-2-methylphenyl)-2-(furan-2-ylmethylamino)acetamide
CID 108996274
2-(furan-2-ylmethylamino)-2-(3-methylphenyl)acetic acid
CID 84750176
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
3-amino-N-(2,4-dimethylphenyl)-3-phenylpropanamide
CID 24693280
2-N-(2,4-dimethylphenyl)-4-N-(furan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109085064

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid (CID 51402578) is (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid is Cc1ccc(NC(=O)C[C@H](NCc2ccco2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is KBLLIJMOFHJJFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-5-6-14(12(2)8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h3-8,15,18H,9-10H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid?
(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 51402578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).