[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

C10H20N2O3S — CID 141092424

IUPAC[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSCC[C@H](NC(=O)O)C(=O)NCC(C)C
InChIInChI=1S/C10H20N2O3S/c1-7(2)6-11-9(13)8(4-5-16-3)12-10(14)15/h7-8,12H,4-6H2,1-3H3,(H,11,13)(H,14,15)/t8-/m0/s1
InChIKeyIMPRRZLZUBORJC-QMMMGPOBSA-N
MW248.35 g/mol
LogP1.15
Rot. Bonds7

About [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 141092424) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
PubChem CID141092424
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSCC[C@H](NC(=O)O)C(=O)NCC(C)C
InChIInChI=1S/C10H20N2O3S/c1-7(2)6-11-9(13)8(4-5-16-3)12-10(14)15/h7-8,12H,4-6H2,1-3H3,(H,11,13)(H,14,15)/t8-/m0/s1
InChIKeyIMPRRZLZUBORJC-QMMMGPOBSA-N
XLogP1.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 129053333
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 82683429
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid
CID 104682784
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18299378
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234021
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18299187
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18237478

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (CID 141092424) is [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is CSCC[C@H](NC(=O)O)C(=O)NCC(C)C.
What is the InChIKey of [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is IMPRRZLZUBORJC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-7(2)6-11-9(13)8(4-5-16-3)12-10(14)15/h7-8,12H,4-6H2,1-3H3,(H,11,13)(H,14,15)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 248.35 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 141092424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).