tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate

C21H24Cl2N2O3 — CID 155748235

IUPACtert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H24Cl2N2O3/c1-5-18(25-20(27)28-21(2,3)4)19(26)24-15-9-6-13(7-10-15)14-8-11-16(22)17(23)12-14/h6-12,18H,5H2,1-4H3,(H,24,26)(H,25,27)/t18-/m0/s1
InChIKeyIERICFWATANYLR-SFHVURJKSA-N
MW423.34 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate (PubChem CID 155748235) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
PubChem CID155748235
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC Nametert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H24Cl2N2O3/c1-5-18(25-20(27)28-21(2,3)4)19(26)24-15-9-6-13(7-10-15)14-8-11-16(22)17(23)12-14/h6-12,18H,5H2,1-4H3,(H,24,26)(H,25,27)/t18-/m0/s1
InChIKeyIERICFWATANYLR-SFHVURJKSA-N
XLogP5.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123934572
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 155101751
tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 154953650
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate (CID 155748235) is tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is IERICFWATANYLR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-5-18(25-20(27)28-21(2,3)4)19(26)24-15-9-6-13(7-10-15)14-8-11-16(22)17(23)12-14/h6-12,18H,5H2,1-4H3,(H,24,26)(H,25,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 423.34 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155748235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).