tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate

C20H38N2O4S — CID 10549124

IUPACtert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](SC)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H38N2O4S/c1-12(2)11-13(14(27-10)18(25)26-20(6,7)8)16(23)22-15(17(24)21-9)19(3,4)5/h12-15H,11H2,1-10H3,(H,21,24)(H,22,23)/t13-,14-,15-/m1/s1
InChIKeyAIKBNOWNYDQSEV-RBSFLKMASA-N
MW402.60 g/mol
LogP3.00
Rot. Bonds8

About tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate

tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate (PubChem CID 10549124) has the molecular formula C20H38N2O4S and a molecular weight of 402.60 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate
PubChem CID10549124
Molecular FormulaC20H38N2O4S
Molecular Weight402.60 g/mol
Exact Mass402.26
IUPAC Nametert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](SC)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H38N2O4S/c1-12(2)11-13(14(27-10)18(25)26-20(6,7)8)16(23)22-15(17(24)21-9)19(3,4)5/h12-15H,11H2,1-10H3,(H,21,24)(H,22,23)/t13-,14-,15-/m1/s1
InChIKeyAIKBNOWNYDQSEV-RBSFLKMASA-N
XLogP3.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
CID 10839981
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-pyrrolidin-1-ylbutanediamide
CID 10572102
(2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10600659
(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
CID 10640775
ethyl 2-[[(2R)-2-[1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoate
CID 142008467
tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
CID 142008460
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoate
CID 10839606
(2R,3S)-N-[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
CID 10619360
(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 54291347
2-methoxyethyl N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 145466025

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate?
The IUPAC name of tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate (CID 10549124) is tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](SC)C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate?
The InChIKey is AIKBNOWNYDQSEV-RBSFLKMASA-N. The full InChI is InChI=1S/C20H38N2O4S/c1-12(2)11-13(14(27-10)18(25)26-20(6,7)8)16(23)22-15(17(24)21-9)19(3,4)5/h12-15H,11H2,1-10H3,(H,21,24)(H,22,23)/t13-,14-,15-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate?
tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate has a molecular weight of 402.60 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate is sourced from PubChem (CID 10549124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).