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

C10H18N2O5S — CID 54960068

IUPAC2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC(=O)C(C)NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-6(9(15)17-2)11-10(16)12-7(8(13)14)4-5-18-3/h6-7H,4-5H2,1-3H3,(H,13,14)(H2,11,12,16)
InChIKeyGBTCTUBMVPLQLT-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.05
Rot. Bonds7

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

2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 54960068) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID54960068
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC(=O)C(C)NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-6(9(15)17-2)11-10(16)12-7(8(13)14)4-5-18-3/h6-7H,4-5H2,1-3H3,(H,13,14)(H2,11,12,16)
InChIKeyGBTCTUBMVPLQLT-UHFFFAOYSA-N
XLogP0.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910165
(2S)-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]pentanoic acid
CID 107566492
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
(2R)-3-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 80757457
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 106097960
(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104862178
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 54960068) is 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is COC(=O)C(C)NC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GBTCTUBMVPLQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-6(9(15)17-2)11-10(16)12-7(8(13)14)4-5-18-3/h6-7H,4-5H2,1-3H3,(H,13,14)(H2,11,12,16).
What are the key properties of 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 278.33 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54960068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).