prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H26N2O7 — CID 102213587

IUPACprop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(ON2C(=O)CCC2=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O7/c1-5-12-28-19(26)16(22-20(27)29-21(2,3)4)13-14-6-8-15(9-7-14)30-23-17(24)10-11-18(23)25/h5-9,16H,1,10-13H2,2-4H3,(H,22,27)/t16-/m0/s1
InChIKeyBYPSQUAQKQVPJD-INIZCTEOSA-N
MW418.45 g/mol
LogP2.29
Rot. Bonds8

About prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102213587) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102213587
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Nameprop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(ON2C(=O)CCC2=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O7/c1-5-12-28-19(26)16(22-20(27)29-21(2,3)4)13-14-6-8-15(9-7-14)30-23-17(24)10-11-18(23)25/h5-9,16H,1,10-13H2,2-4H3,(H,22,27)/t16-/m0/s1
InChIKeyBYPSQUAQKQVPJD-INIZCTEOSA-N
XLogP2.29
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59922048
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 171776922
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102213587) is prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCOC(=O)[C@H](Cc1ccc(ON2C(=O)CCC2=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BYPSQUAQKQVPJD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-5-12-28-19(26)16(22-20(27)29-21(2,3)4)13-14-6-8-15(9-7-14)30-23-17(24)10-11-18(23)25/h5-9,16H,1,10-13H2,2-4H3,(H,22,27)/t16-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 418.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102213587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).