(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid

C11H18N2O5 — CID 104868684

IUPAC(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESC=C(C)CN(C)C(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-7(2)6-13(3)11(17)12-8(10(15)16)5-9(14)18-4/h8H,1,5-6H2,2-4H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyZQZLCFPDLKPRLO-QMMMGPOBSA-N
MW258.27 g/mol
LogP0.22
Rot. Bonds6

About (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 104868684) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID104868684
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESC=C(C)CN(C)C(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-7(2)6-13(3)11(17)12-8(10(15)16)5-9(14)18-4/h8H,1,5-6H2,2-4H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyZQZLCFPDLKPRLO-QMMMGPOBSA-N
XLogP0.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-Methylprop-2-enoyloxy)ethylcarbamoylamino]butanedioic acid
CID 118000241
2-[2-(2-Methylprop-2-enoyloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]butanedioic acid
CID 140282581
2-[[(3-Methoxy-3-oxopropyl)-methylcarbamoyl]amino]butanoic acid
CID 55001995
4-Hydroxy-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]butanoic acid
CID 55002237
4-Hydroxy-2-[[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]butanoic acid
CID 55005796
2-[[(3-Methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]butanoic acid
CID 55006034
2-[[2,2-Dimethylpropyl(methyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 55075860
4-Methoxy-2-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 55076002
4-Methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]butanoic acid
CID 55076245
(2S)-2-[bis(prop-2-enyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 55204037
(2S)-4-methoxy-2-(2-methylpropylcarbamoylamino)-4-oxobutanoic acid
CID 55204229
(2S)-4-methoxy-2-(1-methoxypropan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 55204421

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid (CID 104868684) is (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid is C=C(C)CN(C)C(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is ZQZLCFPDLKPRLO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-7(2)6-13(3)11(17)12-8(10(15)16)5-9(14)18-4/h8H,1,5-6H2,2-4H3,(H,12,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 104868684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).