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

C23H28FNO3 — CID 7564642

IUPAC(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C23H28FNO3/c1-15(2)20(22(27)28-14-16-6-12-19(24)13-7-16)25-21(26)17-8-10-18(11-9-17)23(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,25,26)/t20-/m0/s1
InChIKeyUESBWLVXDDUUEV-FQEVSTJZSA-N
MW385.48 g/mol
LogP4.62
Rot. Bonds6

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

(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 7564642) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID7564642
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C23H28FNO3/c1-15(2)20(22(27)28-14-16-6-12-19(24)13-7-16)25-21(26)17-8-10-18(11-9-17)23(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,25,26)/t20-/m0/s1
InChIKeyUESBWLVXDDUUEV-FQEVSTJZSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565239
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
methyl 2-[[4-(methoxymethyl)benzoyl]amino]-3-methylbutanoate
CID 43405155
(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 27319913
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491975
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 7564642) is (4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is UESBWLVXDDUUEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-15(2)20(22(27)28-14-16-6-12-19(24)13-7-16)25-21(26)17-8-10-18(11-9-17)23(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 385.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7564642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).