2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid

C21H32N2O3 — CID 11667656

IUPAC2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid
SMILESCC(Cc1ccc([C@@H](C)C(=O)NCCCN2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C21H32N2O3/c1-16(21(25)26)15-18-7-9-19(10-8-18)17(2)20(24)22-11-6-14-23-12-4-3-5-13-23/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,22,24)(H,25,26)/t16?,17-/m1/s1
InChIKeyACUVTLKCFKGGJD-ZYMOGRSISA-N
MW360.50 g/mol
LogP3.05
Rot. Bonds9

About 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid

2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid (PubChem CID 11667656) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid
PubChem CID11667656
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid
SMILESCC(Cc1ccc([C@@H](C)C(=O)NCCCN2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C21H32N2O3/c1-16(21(25)26)15-18-7-9-19(10-8-18)17(2)20(24)22-11-6-14-23-12-4-3-5-13-23/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,22,24)(H,25,26)/t16?,17-/m1/s1
InChIKeyACUVTLKCFKGGJD-ZYMOGRSISA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 71064255
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 25019144
[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
CID 87084293
1-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]piperidine-4-carboxamide
CID 10270719
2-[4-(2-methylpropyl)phenyl]-N-(pyrrolidin-1-ylmethyl)propanamide
CID 10062669
[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate
CID 11234806
[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
CID 87084546
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 121452302
N-[3-(azepan-1-yl)propyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56510564
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
(2S)-3-(4-hydroxyphenyl)-2-phenyl-N-(2-piperidin-1-ylethyl)propanamide
CID 97445107

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid (CID 11667656) is 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid is CC(Cc1ccc([C@@H](C)C(=O)NCCCN2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid?
The InChIKey is ACUVTLKCFKGGJD-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H32N2O3/c1-16(21(25)26)15-18-7-9-19(10-8-18)17(2)20(24)22-11-6-14-23-12-4-3-5-13-23/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,22,24)(H,25,26)/t16?,17-/m1/s1.
What are the key properties of 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid?
2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid has a molecular weight of 360.50 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 11667656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).