(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid

C11H18N2O5 — CID 106191557

IUPAC(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC=C(C)C)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-7(2)4-5-12-11(17)13-8(10(15)16)6-9(14)18-3/h4,8H,5-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyUZYZSUYLDZWVIX-QMMMGPOBSA-N
MW258.27 g/mol
LogP0.27
Rot. Bonds6

About (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid

(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 106191557) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
PubChem CID106191557
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC=C(C)C)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-7(2)4-5-12-11(17)13-8(10(15)16)6-9(14)18-3/h4,8H,5-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyUZYZSUYLDZWVIX-QMMMGPOBSA-N
XLogP0.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 104860995
(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494173
(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 63305245
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307008
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid
CID 63307113
(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 63304895

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid (CID 106191557) is (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)NCC=C(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is UZYZSUYLDZWVIX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-7(2)4-5-12-11(17)13-8(10(15)16)6-9(14)18-3/h4,8H,5-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid?
(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 106191557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).