(2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide

C12H26N2OS — CID 104876484

IUPAC(2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide
SMILESCSCCC(C)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H26N2OS/c1-9(7-8-16-6)14(5)11(15)10(13)12(2,3)4/h9-10H,7-8,13H2,1-6H3/t9?,10-/m1/s1
InChIKeyFSMPMXVAZRNUMD-QVDQXJPCSA-N
MW246.42 g/mol
LogP1.96
Rot. Bonds5

About (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide

(2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide (PubChem CID 104876484) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide
PubChem CID104876484
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name(2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide
SMILESCSCCC(C)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H26N2OS/c1-9(7-8-16-6)14(5)11(15)10(13)12(2,3)4/h9-10H,7-8,13H2,1-6H3/t9?,10-/m1/s1
InChIKeyFSMPMXVAZRNUMD-QVDQXJPCSA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-methyl-N-(4-methylsulfanylbutan-2-yl)butanamide
CID 103797449
(2R)-2-amino-N-methyl-N-(4-methylsulfanylbutan-2-yl)pentanamide
CID 103797446
2-amino-N-(1-hydroxypropan-2-yl)-N,3,3-trimethylbutanamide
CID 104551690
N-methyl-N-(4-methylsulfanylbutan-2-yl)-2-sulfanylpropanamide
CID 107036026
(2S)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-4-methylsulfanylbutanamide
CID 61165244
propan-2-yl N-methyl-N-(4-methylsulfanylbutan-2-yl)carbamate
CID 116658052
(2R)-2-amino-N-methyl-N-(2-methylbutan-2-yl)-4-methylsulfanylbutanamide
CID 104908509
(2S)-2-amino-N-ethyl-N,3,3-trimethylbutanamide
CID 61154665
(2R)-2-amino-N-(2-hydroxypropyl)-N-methyl-4-methylsulfanylbutanamide
CID 104908350
2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine
CID 104876660
(2R)-2-amino-N-(3-hydroxybutyl)-N,3,3-trimethylbutanamide
CID 104869216
(2S)-2-amino-N-ethyl-N-methyl-4-methylsulfanylbutanamide
CID 61154496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide?
The IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide (CID 104876484) is (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide?
The canonical SMILES for (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide is CSCCC(C)N(C)C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide?
The InChIKey is FSMPMXVAZRNUMD-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-9(7-8-16-6)14(5)11(15)10(13)12(2,3)4/h9-10H,7-8,13H2,1-6H3/t9?,10-/m1/s1.
What are the key properties of (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide?
(2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide has a molecular weight of 246.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide is sourced from PubChem (CID 104876484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).