3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid

C13H17NO4 — CID 55036497

IUPAC3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
SMILESCOC(=O)C(NC(C)CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(8-11(15)16)14-12(13(17)18-2)10-6-4-3-5-7-10/h3-7,9,12,14H,8H2,1-2H3,(H,15,16)
InChIKeyPRJJSIRQSGIKED-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.35
Rot. Bonds6

About 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid

3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid (PubChem CID 55036497) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
PubChem CID55036497
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
SMILESCOC(=O)C(NC(C)CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(8-11(15)16)14-12(13(17)18-2)10-6-4-3-5-7-10/h3-7,9,12,14H,8H2,1-2H3,(H,15,16)
InChIKeyPRJJSIRQSGIKED-UHFFFAOYSA-N
XLogP1.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
(3R)-3-(benzhydrylamino)butanoic acid
CID 69229544
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-(3-methylpentanoylamino)-2-phenylacetate
CID 85168075
(2S)-2-[[(2S)-1-methoxypropan-2-yl]amino]-2-phenylacetamide
CID 33406332
methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946
methyl (2R)-2-[[(2S)-2-hydroxy-4-methylpentanoyl]amino]-2-phenylacetate
CID 10660316
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
CID 62110684

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid?
The IUPAC name of 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid (CID 55036497) is 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid?
The canonical SMILES for 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid is COC(=O)C(NC(C)CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid?
The InChIKey is PRJJSIRQSGIKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(8-11(15)16)14-12(13(17)18-2)10-6-4-3-5-7-10/h3-7,9,12,14H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid?
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid is sourced from PubChem (CID 55036497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).