3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid

C23H28N2O4 — CID 174252125

IUPAC3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid
SMILESCNC(Cc1ccc(CNC(Cc2ccc(C(C)=O)cc2)C(=O)O)cc1)C(C)=O
InChIInChI=1S/C23H28N2O4/c1-15(26)20-10-8-18(9-11-20)13-22(23(28)29)25-14-19-6-4-17(5-7-19)12-21(24-3)16(2)27/h4-11,21-22,24-25H,12-14H2,1-3H3,(H,28,29)
InChIKeySZPUZGCHYAMAME-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.39
Rot. Bonds11

About 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid

3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid (PubChem CID 174252125) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid
PubChem CID174252125
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid
SMILESCNC(Cc1ccc(CNC(Cc2ccc(C(C)=O)cc2)C(=O)O)cc1)C(C)=O
InChIInChI=1S/C23H28N2O4/c1-15(26)20-10-8-18(9-11-20)13-22(23(28)29)25-14-19-6-4-17(5-7-19)12-21(24-3)16(2)27/h4-11,21-22,24-25H,12-14H2,1-3H3,(H,28,29)
InChIKeySZPUZGCHYAMAME-UHFFFAOYSA-N
XLogP2.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
CID 145131425
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
CID 58858482
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid (CID 174252125) is 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid is CNC(Cc1ccc(CNC(Cc2ccc(C(C)=O)cc2)C(=O)O)cc1)C(C)=O.
What is the InChIKey of 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid?
The InChIKey is SZPUZGCHYAMAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(26)20-10-8-18(9-11-20)13-22(23(28)29)25-14-19-6-4-17(5-7-19)12-21(24-3)16(2)27/h4-11,21-22,24-25H,12-14H2,1-3H3,(H,28,29).
What are the key properties of 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid?
3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 174252125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).