2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C11H21N3O4S — CID 106097960

IUPAC2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC(C)(C)CC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-11(2,6-8(12)15)14-10(18)13-7(9(16)17)4-5-19-3/h7H,4-6H2,1-3H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyMNWMOVMCGGPBAK-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.15
Rot. Bonds8

About 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 106097960) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID106097960
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC(C)(C)CC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-11(2,6-8(12)15)14-10(18)13-7(9(16)17)4-5-19-3/h7H,4-6H2,1-3H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyMNWMOVMCGGPBAK-UHFFFAOYSA-N
XLogP0.15
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104862178
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-3-methoxypropanoic acid
CID 114143079
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 106097853
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2-methylheptanoic acid
CID 106097783
2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108911326
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 106097960) is 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NC(C)(C)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is MNWMOVMCGGPBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-11(2,6-8(12)15)14-10(18)13-7(9(16)17)4-5-19-3/h7H,4-6H2,1-3H3,(H2,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 106097960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).