prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate

C17H18N2O3 — CID 89397607

IUPACprop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate
SMILESC=C(C)OC(=O)[C@H](Cc1ccccc1)n1cccc(N)c1=O
InChIInChI=1S/C17H18N2O3/c1-12(2)22-17(21)15(11-13-7-4-3-5-8-13)19-10-6-9-14(18)16(19)20/h3-10,15H,1,11,18H2,2H3/t15-/m0/s1
InChIKeyNLYCJJZCBMPTSZ-HNNXBMFYSA-N
MW298.34 g/mol
LogP2.29
Rot. Bonds5

About prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate

prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate (PubChem CID 89397607) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate.

Molecular Properties

Compound Nameprop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate
PubChem CID89397607
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nameprop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate
SMILESC=C(C)OC(=O)[C@H](Cc1ccccc1)n1cccc(N)c1=O
InChIInChI=1S/C17H18N2O3/c1-12(2)22-17(21)15(11-13-7-4-3-5-8-13)19-10-6-9-14(18)16(19)20/h3-10,15H,1,11,18H2,2H3/t15-/m0/s1
InChIKeyNLYCJJZCBMPTSZ-HNNXBMFYSA-N
XLogP2.29
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate
CID 58674957
1-(3-amino-2-oxo-1-pyridinyl)ethyl acetate
CID 174390242
tert-butyl (2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-phenylpropanoate
CID 58674951
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
CID 10316701
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
(2S)-2-(3-amino-2-oxo-1-pyridinyl)-N,N-dimethylpropanamide
CID 97181075
2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate
CID 139918621
methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
CID 102353220
methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
CID 175525029
CID 175525029
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate?
The IUPAC name of prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate (CID 89397607) is prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate.
What is the SMILES notation for prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate?
The canonical SMILES for prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate is C=C(C)OC(=O)[C@H](Cc1ccccc1)n1cccc(N)c1=O.
What is the InChIKey of prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate?
The InChIKey is NLYCJJZCBMPTSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(2)22-17(21)15(11-13-7-4-3-5-8-13)19-10-6-9-14(18)16(19)20/h3-10,15H,1,11,18H2,2H3/t15-/m0/s1.
What are the key properties of prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate?
prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate has a molecular weight of 298.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate is sourced from PubChem (CID 89397607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).