(2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

C20H23NO4 — CID 171356923

IUPAC(2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
SMILESCO[C@@H](C(=O)N[C@H](c1ccc(C)cc1)[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-13-9-11-15(12-10-13)17(14(2)20(23)24)21-19(22)18(25-3)16-7-5-4-6-8-16/h4-12,14,17-18H,1-3H3,(H,21,22)(H,23,24)/t14-,17+,18-/m1/s1
InChIKeyXDEXLSDAYGHJOP-FHLIZLRMSA-N
MW341.41 g/mol
LogP3.26
Rot. Bonds7

About (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

(2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (PubChem CID 171356923) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
PubChem CID171356923
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
SMILESCO[C@@H](C(=O)N[C@H](c1ccc(C)cc1)[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-13-9-11-15(12-10-13)17(14(2)20(23)24)21-19(22)18(25-3)16-7-5-4-6-8-16/h4-12,14,17-18H,1-3H3,(H,21,22)(H,23,24)/t14-,17+,18-/m1/s1
InChIKeyXDEXLSDAYGHJOP-FHLIZLRMSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (CID 171356923) is (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid is CO[C@@H](C(=O)N[C@H](c1ccc(C)cc1)[C@@H](C)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The InChIKey is XDEXLSDAYGHJOP-FHLIZLRMSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-9-11-15(12-10-13)17(14(2)20(23)24)21-19(22)18(25-3)16-7-5-4-6-8-16/h4-12,14,17-18H,1-3H3,(H,21,22)(H,23,24)/t14-,17+,18-/m1/s1.
What are the key properties of (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
(2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 171356923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).