2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid

C15H21NO4 — CID 65219999

IUPAC2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid
SMILESCOC(C(=O)NCC(C(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-10(2)12(15(18)19)9-16-14(17)13(20-3)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXWDXGFMGVJYXJX-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.85
Rot. Bonds7

About 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid

2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65219999) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65219999
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid
SMILESCOC(C(=O)NCC(C(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-10(2)12(15(18)19)9-16-14(17)13(20-3)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXWDXGFMGVJYXJX-UHFFFAOYSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methoxy-N-[(2R)-3-methyl-2-phenylbutyl]-2-phenylacetamide
CID 95633628
(2R)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-phenylpropanoic acid
CID 124724861
4-[[(2R)-2-methoxy-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 120689719
2-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]-3-methylbutanoic acid
CID 65224075
N-(2-cyanopropyl)-2-methoxy-2-phenylacetamide
CID 62653112
2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224383
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 78986376
N-[2-(ethylamino)ethyl]-2-methoxy-2-phenylacetamide
CID 62658579
N-hydroxy-2-methoxy-2-phenylacetamide
CID 14200442
7-[[(2R)-2-methoxy-2-phenylacetyl]amino]heptanoic acid
CID 120687217
6-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 62034774
4-[2-[(2-methoxy-2-phenylacetyl)amino]ethyl]benzoic acid
CID 119038942

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid (CID 65219999) is 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid is COC(C(=O)NCC(C(=O)O)C(C)C)c1ccccc1.
What is the InChIKey of 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is XWDXGFMGVJYXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)12(15(18)19)9-16-14(17)13(20-3)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid?
2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65219999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).