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

C16H20N2O4 — CID 97215052

IUPAC(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCN1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1=O
InChIInChI=1S/C16H20N2O4/c1-18-8-7-12(10-14(18)19)15(20)17-13(16(21)22)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyDTLOYTNYDUVIIR-QWHCGFSZSA-N
MW304.35 g/mol
LogP0.67
Rot. Bonds5

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

(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 97215052) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID97215052
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCN1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1=O
InChIInChI=1S/C16H20N2O4/c1-18-8-7-12(10-14(18)19)15(20)17-13(16(21)22)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyDTLOYTNYDUVIIR-QWHCGFSZSA-N
XLogP0.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-methyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 95303357
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
(2R)-2-[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 97185645
(2S)-2-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 124605830
(2R)-2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119367171
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
(4S)-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 97311981
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-3-phenyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)propanoic acid
CID 14557388
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
4-[(1-methyl-2-oxopiperidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 119201075
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 108803627

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 97215052) is (2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid is CN1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1=O.
What is the InChIKey of (2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is DTLOYTNYDUVIIR-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-18-8-7-12(10-14(18)19)15(20)17-13(16(21)22)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,20)(H,21,22)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 304.35 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 97215052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).