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

C20H23ClN2O4 — CID 86857939

IUPACbenzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(Cl)c1
InChIInChI=1S/C20H23ClN2O4/c1-13(2)18(23-20(25)27-12-14-7-5-4-6-8-14)19(24)22-17-10-9-15(26-3)11-16(17)21/h4-11,13,18H,12H2,1-3H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyTWDRYXXJUHWQNQ-SFHVURJKSA-N
MW390.87 g/mol
LogP4.24
Rot. Bonds7

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

benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86857939) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86857939
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namebenzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(Cl)c1
InChIInChI=1S/C20H23ClN2O4/c1-13(2)18(23-20(25)27-12-14-7-5-4-6-8-14)19(24)22-17-10-9-15(26-3)11-16(17)21/h4-11,13,18H,12H2,1-3H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyTWDRYXXJUHWQNQ-SFHVURJKSA-N
XLogP4.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 126005930
benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 16573616
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611337
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 86857939) is benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(Cl)c1.
What is the InChIKey of benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is TWDRYXXJUHWQNQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-13(2)18(23-20(25)27-12-14-7-5-4-6-8-14)19(24)22-17-10-9-15(26-3)11-16(17)21/h4-11,13,18H,12H2,1-3H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 390.87 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86857939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).