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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Related Compounds

tert-butyl (2S,3S)-2-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 69412512
tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 18465758
tert-butyl (3S)-N-[(2,6-dichlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)butanimidate
CID 87136841
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 139906229
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 84731009
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2-chlorophenyl)methyl 2-(prop-2-enylamino)acetate
CID 79276973

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).