(3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate

C20H23NO3 — CID 58122573

IUPAC(3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate
SMILESCC(Cc1ccccc1)C(=O)OCC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-15(12-16-8-4-2-5-9-16)20(23)24-14-19(22)18(21)13-17-10-6-3-7-11-17/h2-11,15,18H,12-14,21H2,1H3
InChIKeyXXFQNDGYSPYJRD-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.55
Rot. Bonds8

About (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate

(3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate (PubChem CID 58122573) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Name(3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate
PubChem CID58122573
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate
SMILESCC(Cc1ccccc1)C(=O)OCC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-15(12-16-8-4-2-5-9-16)20(23)24-14-19(22)18(21)13-17-10-6-3-7-11-17/h2-11,15,18H,12-14,21H2,1H3
InChIKeyXXFQNDGYSPYJRD-UHFFFAOYSA-N
XLogP2.55
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-phenyl-DL-alaninate
CID 102688
Ethyl beta-amino-4-fluoro-alpha-(1-methylethyl)benzenebutanoate
CID 4327971
Phenylalanine ethyl ester
CID 76506
Phenylalanine, ethyl ester, hydrochloride (1:1)
CID 11333687
Alanine, 3-phenyl-, octyl ester, hydrochloride, DL-
CID 206300
Heptyl phenylalaninate--hydrogen chloride (1/1)
CID 3071077
Ethyl L-phenylalaninate hydrochloride
CID 165085
Ethyl 3-amino-2-benzylpropanoate
CID 19611763
(2R,4S)-4-amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride
CID 25017086
(S)-ethyl 2-amino-4-phenylbutanoate hydrochloride
CID 2734606
CID 16194369
CID 16194369
Ethyl 2-amino-4-phenylbutanoate
CID 4646380

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate?
The IUPAC name of (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate (CID 58122573) is (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate.
What is the SMILES notation for (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate?
The canonical SMILES for (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate is CC(Cc1ccccc1)C(=O)OCC(=O)C(N)Cc1ccccc1.
What is the InChIKey of (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate?
The InChIKey is XXFQNDGYSPYJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15(12-16-8-4-2-5-9-16)20(23)24-14-19(22)18(21)13-17-10-6-3-7-11-17/h2-11,15,18H,12-14,21H2,1H3.
What are the key properties of (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate?
(3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate has a molecular weight of 325.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-oxo-4-phenylbutyl) 2-methyl-3-phenylpropanoate is sourced from PubChem (CID 58122573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).