tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate

C20H26ClNO6 — CID 18393856

IUPACtert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(C(C)=O)[C@H](OCc1ccccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26ClNO6/c1-6-11-26-19(25)22-16(13(2)23)17(18(24)28-20(3,4)5)27-12-14-9-7-8-10-15(14)21/h6-10,16-17H,1,11-12H2,2-5H3,(H,22,25)/t16?,17-/m0/s1
InChIKeyPLUGMUCWMZGAFR-DJNXLDHESA-N
MW411.88 g/mol
LogP3.44
Rot. Bonds9

About tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate

tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate (PubChem CID 18393856) has the molecular formula C20H26ClNO6 and a molecular weight of 411.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
PubChem CID18393856
Molecular FormulaC20H26ClNO6
Molecular Weight411.88 g/mol
Exact Mass411.14
IUPAC Nametert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(C(C)=O)[C@H](OCc1ccccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26ClNO6/c1-6-11-26-19(25)22-16(13(2)23)17(18(24)28-20(3,4)5)27-12-14-9-7-8-10-15(14)21/h6-10,16-17H,1,11-12H2,2-5H3,(H,22,25)/t16?,17-/m0/s1
InChIKeyPLUGMUCWMZGAFR-DJNXLDHESA-N
XLogP3.44
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate (CID 18393856) is tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate is C=CCOC(=O)NC(C(C)=O)[C@H](OCc1ccccc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
The InChIKey is PLUGMUCWMZGAFR-DJNXLDHESA-N. The full InChI is InChI=1S/C20H26ClNO6/c1-6-11-26-19(25)22-16(13(2)23)17(18(24)28-20(3,4)5)27-12-14-9-7-8-10-15(14)21/h6-10,16-17H,1,11-12H2,2-5H3,(H,22,25)/t16?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate?
tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate has a molecular weight of 411.88 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 18393856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).