2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid

C13H23NO4 — CID 173252164

IUPAC2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
SMILESCC=C(N[C@@H](C(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-7-9(11(15)16)14-10(8(2)3)12(17)18-13(4,5)6/h7-8,10,14H,1-6H3,(H,15,16)/t10-/m1/s1
InChIKeyQNUYDFNDEYJISY-SNVBAGLBSA-N
MW257.33 g/mol
LogP1.93
Rot. Bonds5

About 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid

2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid (PubChem CID 173252164) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
PubChem CID173252164
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
SMILESCC=C(N[C@@H](C(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-7-9(11(15)16)14-10(8(2)3)12(17)18-13(4,5)6/h7-8,10,14H,1-6H3,(H,15,16)/t10-/m1/s1
InChIKeyQNUYDFNDEYJISY-SNVBAGLBSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
CID 46900799
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474
tert-butyl (2R)-2-(tert-butylcarbamoylamino)-3-methylbutanoate
CID 113331477
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
tert-butyl (2S)-2-amino-5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 10066982
tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate
CID 143356451
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid?
The IUPAC name of 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid (CID 173252164) is 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid.
What is the SMILES notation for 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid?
The canonical SMILES for 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid is CC=C(N[C@@H](C(=O)OC(C)(C)C)C(C)C)C(=O)O.
What is the InChIKey of 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid?
The InChIKey is QNUYDFNDEYJISY-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-9(11(15)16)14-10(8(2)3)12(17)18-13(4,5)6/h7-8,10,14H,1-6H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid?
2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid is sourced from PubChem (CID 173252164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).