benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate

C19H20ClFN2O3 — CID 9208200

IUPACbenzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O3/c1-12(2)17(18(24)22-14-8-9-16(21)15(20)10-14)23-19(25)26-11-13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyTXRHTISWOCZVTJ-KRWDZBQOSA-N
MW378.83 g/mol
LogP4.37
Rot. Bonds6

About benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 9208200) has the molecular formula C19H20ClFN2O3 and a molecular weight of 378.83 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID9208200
Molecular FormulaC19H20ClFN2O3
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Namebenzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O3/c1-12(2)17(18(24)22-14-8-9-16(21)15(20)10-14)23-19(25)26-11-13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyTXRHTISWOCZVTJ-KRWDZBQOSA-N
XLogP4.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Peptide analog 54
CID 71459385
(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-2-{2-[(4-chlorophenyl)amino]-2-methylpropanamido}-4-methylpentanamide
CID 23648425
benzyl N-[2-(4-fluoroanilino)-2-oxoethyl]carbamate
CID 24207949
[3-Methyl-1-(2-m-tolylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
CID 10927418
[3-Methyl-1-(2-p-tolylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
CID 10960298
[3-Methyl-1-(2-phenylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
CID 11025400
{1-[2-(4-Chloro-phenylamino)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 11811813
[(S)-1-((S)-1-Benzyl-2-phenylamino-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 44383464
D4R antagonis-2
CID 163322331
Benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 5064417
Benzyl 2-[(2-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4286055
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 78074666

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 9208200) is benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is TXRHTISWOCZVTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClFN2O3/c1-12(2)17(18(24)22-14-8-9-16(21)15(20)10-14)23-19(25)26-11-13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3,(H,22,24)(H,23,25)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 378.83 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 9208200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).