tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide

C23H47ClN4O4 — CID 161192064

IUPACtert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.CC(=O)N(C)C[C@@H](NCl)C(C)(C)C
InChIInChI=1S/C14H28N2O3.C9H19ClN2O/c1-10(17)16(8)9-11(13(2,3)4)15-12(18)19-14(5,6)7;1-7(13)12(5)6-8(11-10)9(2,3)4/h11H,9H2,1-8H3,(H,15,18);8,11H,6H2,1-5H3/t11-;8-/m11/s1
InChIKeyUTVUIQDJIHEZEH-UIQPSYLMSA-N
MW479.11 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide

tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide (PubChem CID 161192064) has the molecular formula C23H47ClN4O4 and a molecular weight of 479.11 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide
PubChem CID161192064
Molecular FormulaC23H47ClN4O4
Molecular Weight479.11 g/mol
Exact Mass478.33
IUPAC Nametert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.CC(=O)N(C)C[C@@H](NCl)C(C)(C)C
InChIInChI=1S/C14H28N2O3.C9H19ClN2O/c1-10(17)16(8)9-11(13(2,3)4)15-12(18)19-14(5,6)7;1-7(13)12(5)6-8(11-10)9(2,3)4/h11H,9H2,1-8H3,(H,15,18);8,11H,6H2,1-5H3/t11-;8-/m11/s1
InChIKeyUTVUIQDJIHEZEH-UIQPSYLMSA-N
XLogP4.03
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.11
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N-methylacetamide
CID 89050454
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
tert-butyl N-[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate
CID 159293264
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamic acid
CID 87845937
tert-butyl N-[1-(ethylsulfonylamino)-3,3-dimethylbutan-2-yl]carbamate;ethane
CID 143025368
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-(1,2-dichloroethyl)carbamate
CID 174868050
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
tert-butyl N-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 87494634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide?
The IUPAC name of tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide (CID 161192064) is tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide.
What is the SMILES notation for tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide?
The canonical SMILES for tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide is CC(=O)N(C)C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.CC(=O)N(C)C[C@@H](NCl)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide?
The InChIKey is UTVUIQDJIHEZEH-UIQPSYLMSA-N. The full InChI is InChI=1S/C14H28N2O3.C9H19ClN2O/c1-10(17)16(8)9-11(13(2,3)4)15-12(18)19-14(5,6)7;1-7(13)12(5)6-8(11-10)9(2,3)4/h11H,9H2,1-8H3,(H,15,18);8,11H,6H2,1-5H3/t11-;8-/m11/s1.
What are the key properties of tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide?
tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide has a molecular weight of 479.11 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamate;N-[(2S)-2-(chloroamino)-3,3-dimethylbutyl]-N-methylacetamide is sourced from PubChem (CID 161192064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).