4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid

C20H21NO5 — CID 59607667

IUPAC4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21NO5/c22-18(10-11-19(23)24)21-17(13-20(25)26)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,21,22)(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyXBIYMMZPQYOOJC-QGZVFWFLSA-N
MW355.39 g/mol
LogP2.72
Rot. Bonds9

About 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607667) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607667
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21NO5/c22-18(10-11-19(23)24)21-17(13-20(25)26)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,21,22)(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyXBIYMMZPQYOOJC-QGZVFWFLSA-N
XLogP2.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid (CID 59607667) is 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XBIYMMZPQYOOJC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21NO5/c22-18(10-11-19(23)24)21-17(13-20(25)26)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,21,22)(H,23,24)(H,25,26)/t17-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).