(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H22N2O5S — CID 104910165

IUPAC(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC(=O)C(NC(=O)N[C@H](CCSC)C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5S/c1-7(2)9(11(17)19-3)14-12(18)13-8(10(15)16)5-6-20-4/h7-9H,5-6H2,1-4H3,(H,15,16)(H2,13,14,18)/t8-,9?/m1/s1
InChIKeyIPSSDNNSASKGMV-VEDVMXKPSA-N
MW306.38 g/mol
LogP0.69
Rot. Bonds8

About (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910165) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910165
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC(=O)C(NC(=O)N[C@H](CCSC)C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5S/c1-7(2)9(11(17)19-3)14-12(18)13-8(10(15)16)5-6-20-4/h7-9H,5-6H2,1-4H3,(H,15,16)(H2,13,14,18)/t8-,9?/m1/s1
InChIKeyIPSSDNNSASKGMV-VEDVMXKPSA-N
XLogP0.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61153726
(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
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
(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61478566
(2S)-2-(methoxyamino)-4-methylsulfanylbutanoic acid
CID 154085553
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910165) is (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is COC(=O)C(NC(=O)N[C@H](CCSC)C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is IPSSDNNSASKGMV-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-7(2)9(11(17)19-3)14-12(18)13-8(10(15)16)5-6-20-4/h7-9H,5-6H2,1-4H3,(H,15,16)(H2,13,14,18)/t8-,9?/m1/s1.
What are the key properties of (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).