[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

C10H20N2O3S — CID 129053333

IUPAC[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSCCC(NC(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C10H20N2O3S/c1-10(2,3)12-8(13)7(5-6-16-4)11-9(14)15/h7,11H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyFCDMDNKCHZJRST-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.29
Rot. Bonds5

About [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 129053333) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
PubChem CID129053333
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSCCC(NC(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C10H20N2O3S/c1-10(2,3)12-8(13)7(5-6-16-4)11-9(14)15/h7,11H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyFCDMDNKCHZJRST-UHFFFAOYSA-N
XLogP1.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 141092424
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
CID 89486760
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (CID 129053333) is [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is CSCCC(NC(=O)O)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is FCDMDNKCHZJRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-10(2,3)12-8(13)7(5-6-16-4)11-9(14)15/h7,11H,5-6H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 248.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 129053333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).