prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate

C21H26N2O3 — CID 58206147

IUPACprop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate
SMILESC=CCOC(=O)[C@@H](CC(=O)[C@@H](N)Cc1ccc2ccccc2n1)C(C)C
InChIInChI=1S/C21H26N2O3/c1-4-11-26-21(25)17(14(2)3)13-20(24)18(22)12-16-10-9-15-7-5-6-8-19(15)23-16/h4-10,14,17-18H,1,11-13,22H2,2-3H3/t17-,18-/m0/s1
InChIKeyWDNDFZJYHWPPNS-ROUUACIJSA-N
MW354.45 g/mol
LogP3.07
Rot. Bonds9

About prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate

prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate (PubChem CID 58206147) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate
PubChem CID58206147
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameprop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate
SMILESC=CCOC(=O)[C@@H](CC(=O)[C@@H](N)Cc1ccc2ccccc2n1)C(C)C
InChIInChI=1S/C21H26N2O3/c1-4-11-26-21(25)17(14(2)3)13-20(24)18(22)12-16-10-9-15-7-5-6-8-19(15)23-16/h4-10,14,17-18H,1,11-13,22H2,2-3H3/t17-,18-/m0/s1
InChIKeyWDNDFZJYHWPPNS-ROUUACIJSA-N
XLogP3.07
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate?
The IUPAC name of prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate (CID 58206147) is prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate.
What is the SMILES notation for prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate?
The canonical SMILES for prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate is C=CCOC(=O)[C@@H](CC(=O)[C@@H](N)Cc1ccc2ccccc2n1)C(C)C.
What is the InChIKey of prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate?
The InChIKey is WDNDFZJYHWPPNS-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-11-26-21(25)17(14(2)3)13-20(24)18(22)12-16-10-9-15-7-5-6-8-19(15)23-16/h4-10,14,17-18H,1,11-13,22H2,2-3H3/t17-,18-/m0/s1.
What are the key properties of prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate?
prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate has a molecular weight of 354.45 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate is sourced from PubChem (CID 58206147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).