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

C13H17NO4 — CID 62110684

IUPAC3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
SMILESCOC(=O)C(NCC(C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(12(15)16)8-14-11(13(17)18-2)10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16)
InChIKeyILHPDGJLDGEKSN-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.21
Rot. Bonds6

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

3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid (PubChem CID 62110684) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
PubChem CID62110684
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
SMILESCOC(=O)C(NCC(C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(12(15)16)8-14-11(13(17)18-2)10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16)
InChIKeyILHPDGJLDGEKSN-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946
methyl 2-[(2,6-dimethylphenyl)methylamino]-2-phenylacetate
CID 78997392
methyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]-2-phenylacetate
CID 11770950
methyl 2-[2-(tert-butylamino)ethylamino]-2-phenylacetate
CID 107445566
methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate
CID 62109331
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
CID 55036497
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid (CID 62110684) is 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid is COC(=O)C(NCC(C)C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid?
The InChIKey is ILHPDGJLDGEKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(12(15)16)8-14-11(13(17)18-2)10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid?
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.21, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62110684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).