[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate

C16H22Cl2N2O3 — CID 175522325

IUPAC[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)[C@H](OC(=O)NC(C)(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2O3/c1-9(2)13(23-15(22)20-16(3,4)5)14(21)19-10-6-7-11(17)12(18)8-10/h6-9,13H,1-5H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyDYVNAMBIVJOQHJ-ZDUSSCGKSA-N
MW361.27 g/mol
LogP4.48
Rot. Bonds4

About [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate

[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate (PubChem CID 175522325) has the molecular formula C16H22Cl2N2O3 and a molecular weight of 361.27 g/mol. Its IUPAC name is [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
PubChem CID175522325
Molecular FormulaC16H22Cl2N2O3
Molecular Weight361.27 g/mol
Exact Mass360.10
IUPAC Name[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)[C@H](OC(=O)NC(C)(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2O3/c1-9(2)13(23-15(22)20-16(3,4)5)14(21)19-10-6-7-11(17)12(18)8-10/h6-9,13H,1-5H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyDYVNAMBIVJOQHJ-ZDUSSCGKSA-N
XLogP4.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
N-(3,4-dichlorophenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119670901
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 1342583
[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
CID 7407633
[2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 71675444
[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163144407
(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
CID 57172176
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate
CID 110189553

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate (CID 175522325) is [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate is CC(C)[C@H](OC(=O)NC(C)(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate?
The InChIKey is DYVNAMBIVJOQHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3/c1-9(2)13(23-15(22)20-16(3,4)5)14(21)19-10-6-7-11(17)12(18)8-10/h6-9,13H,1-5H3,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate?
[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate has a molecular weight of 361.27 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175522325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).