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

C20H22ClFN2O3 — CID 7611337

IUPACbenzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H22ClFN2O3/c1-3-13(2)18(19(25)23-17-10-9-15(21)11-16(17)22)24-20(26)27-12-14-7-5-4-6-8-14/h4-11,13,18H,3,12H2,1-2H3,(H,23,25)(H,24,26)/t13-,18-/m0/s1
InChIKeyHGGRFTGMEPEDLE-UGSOOPFHSA-N
MW392.86 g/mol
LogP4.76
Rot. Bonds7

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

benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 7611337) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID7611337
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Namebenzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H22ClFN2O3/c1-3-13(2)18(19(25)23-17-10-9-15(21)11-16(17)22)24-20(26)27-12-14-7-5-4-6-8-14/h4-11,13,18H,3,12H2,1-2H3,(H,23,25)(H,24,26)/t13-,18-/m0/s1
InChIKeyHGGRFTGMEPEDLE-UGSOOPFHSA-N
XLogP4.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
benzyl N-[(2S)-1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 126005930
benzyl N-[(2S,3S)-1-(4-fluoro-3-nitroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 9207732
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate (CID 7611337) is benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is HGGRFTGMEPEDLE-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H22ClFN2O3/c1-3-13(2)18(19(25)23-17-10-9-15(21)11-16(17)22)24-20(26)27-12-14-7-5-4-6-8-14/h4-11,13,18H,3,12H2,1-2H3,(H,23,25)(H,24,26)/t13-,18-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 392.86 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 7611337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).