(3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid

C20H28N2O4 — CID 99645041

IUPAC(3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid
SMILESCN1CC[C@H](C(=O)N[C@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C20H28N2O4/c1-20(2,3)15-7-5-13(6-8-15)16(12-18(24)25)21-19(26)14-9-10-22(4)17(23)11-14/h5-8,14,16H,9-12H2,1-4H3,(H,21,26)(H,24,25)/t14-,16+/m0/s1
InChIKeyLEIYFPCFJQPENJ-GOEBONIOSA-N
MW360.45 g/mol
LogP2.48
Rot. Bonds5

About (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid

(3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid (PubChem CID 99645041) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid
PubChem CID99645041
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid
SMILESCN1CC[C@H](C(=O)N[C@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C20H28N2O4/c1-20(2,3)15-7-5-13(6-8-15)16(12-18(24)25)21-19(26)14-9-10-22(4)17(23)11-14/h5-8,14,16H,9-12H2,1-4H3,(H,21,26)(H,24,25)/t14-,16+/m0/s1
InChIKeyLEIYFPCFJQPENJ-GOEBONIOSA-N
XLogP2.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

4-[(1-methyl-2-oxopiperidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 119201075
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
(4S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 97311059
3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 60922108
N-(2,2-diphenylethyl)-1-methyl-2-oxopiperidine-4-carboxamide
CID 75460632
(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97215052
(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124681537
(4S)-N-[(1R)-1-(2-methoxyphenyl)propyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 94169792
3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 119192463
2,2-dimethyl-3-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid
CID 124570818
N-(1-amino-2,3-dimethylbutan-2-yl)-1-methyl-2-oxopiperidine-4-carboxamide;hydrochloride
CID 119607916
(4R)-1-methyl-N-[(1R)-1-[4-(3-methylbutoxy)phenyl]ethyl]-2-oxopiperidine-4-carboxamide
CID 95337098

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid (CID 99645041) is (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid is CN1CC[C@H](C(=O)N[C@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)CC1=O.
What is the InChIKey of (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is LEIYFPCFJQPENJ-GOEBONIOSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-20(2,3)15-7-5-13(6-8-15)16(12-18(24)25)21-19(26)14-9-10-22(4)17(23)11-14/h5-8,14,16H,9-12H2,1-4H3,(H,21,26)(H,24,25)/t14-,16+/m0/s1.
What are the key properties of (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid?
(3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 99645041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).