(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C11H22N2O4S — CID 104862178

IUPAC(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOCC(C)(C)NC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-11(2,7-17-3)13-10(16)12-8(9(14)15)5-6-18-4/h8H,5-7H2,1-4H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyGYYWXFGYSVQVGQ-QMMMGPOBSA-N
MW278.37 g/mol
LogP0.92
Rot. Bonds8

About (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104862178) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104862178
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOCC(C)(C)NC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-11(2,7-17-3)13-10(16)12-8(9(14)15)5-6-18-4/h8H,5-7H2,1-4H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyGYYWXFGYSVQVGQ-QMMMGPOBSA-N
XLogP0.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]pentanedioic acid
CID 104862179
2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]hexanoic acid
CID 113470663
(2S)-5-methoxy-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-5-oxopentanoic acid
CID 107828997
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 106097960
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
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
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
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
(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104862178) is (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is COCC(C)(C)NC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GYYWXFGYSVQVGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(2,7-17-3)13-10(16)12-8(9(14)15)5-6-18-4/h8H,5-7H2,1-4H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104862178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).