[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C24H30FNO3 — CID 7565239

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C24H30FNO3/c1-15(2)21(23(28)29-16(3)17-9-13-20(25)14-10-17)26-22(27)18-7-11-19(12-8-18)24(4,5)6/h7-16,21H,1-6H3,(H,26,27)/t16-,21-/m0/s1
InChIKeyGQIIWEQALKLKRM-KKSFZXQISA-N
MW399.51 g/mol
LogP5.18
Rot. Bonds6

About [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 7565239) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID7565239
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C24H30FNO3/c1-15(2)21(23(28)29-16(3)17-9-13-20(25)14-10-17)26-22(27)18-7-11-19(12-8-18)24(4,5)6/h7-16,21H,1-6H3,(H,26,27)/t16-,21-/m0/s1
InChIKeyGQIIWEQALKLKRM-KKSFZXQISA-N
XLogP5.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 18270137
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4832344
(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9138527
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491965
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18275173
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7442541
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564710
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 7565239) is [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is GQIIWEQALKLKRM-KKSFZXQISA-N. The full InChI is InChI=1S/C24H30FNO3/c1-15(2)21(23(28)29-16(3)17-9-13-20(25)14-10-17)26-22(27)18-7-11-19(12-8-18)24(4,5)6/h7-16,21H,1-6H3,(H,26,27)/t16-,21-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 399.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7565239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).