(2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

C19H23NO4 — CID 6920657

IUPAC(2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H]([NH2+]Cc2ccco2)C(=O)[O-])cc1
InChIInChI=1S/C19H23NO4/c1-19(2,3)14-8-6-13(7-9-14)17(21)11-16(18(22)23)20-12-15-5-4-10-24-15/h4-10,16,20H,11-12H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyHPSVCXIMDFDJBB-MRXNPFEDSA-N
MW329.40 g/mol
LogP1.03
Rot. Bonds7

About (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

(2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (PubChem CID 6920657) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
PubChem CID6920657
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H]([NH2+]Cc2ccco2)C(=O)[O-])cc1
InChIInChI=1S/C19H23NO4/c1-19(2,3)14-8-6-13(7-9-14)17(21)11-16(18(22)23)20-12-15-5-4-10-24-15/h4-10,16,20H,11-12H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyHPSVCXIMDFDJBB-MRXNPFEDSA-N
XLogP1.03
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
CID 7018217
(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7166295
(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 2140680
4-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 110297954
4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 4918988
(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7320147
(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate
CID 7460513
4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6914905
(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6963885
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7188482
(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7439560
N-benzyl-4-tert-butyl-N-(furan-2-ylmethyl)benzamide
CID 4518197

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (CID 6920657) is (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is CC(C)(C)c1ccc(C(=O)C[C@@H]([NH2+]Cc2ccco2)C(=O)[O-])cc1.
What is the InChIKey of (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The InChIKey is HPSVCXIMDFDJBB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23NO4/c1-19(2,3)14-8-6-13(7-9-14)17(21)11-16(18(22)23)20-12-15-5-4-10-24-15/h4-10,16,20H,11-12H2,1-3H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
(2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate has a molecular weight of 329.40 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 6920657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).