prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C22H29N3O7 — CID 11048583

IUPACprop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC=CCOC(=O)NCC(CO)(CNC(=O)OC(C)(C)C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H29N3O7/c1-5-10-31-19(29)23-11-22(14-26,12-24-20(30)32-21(2,3)4)13-25-17(27)15-8-6-7-9-16(15)18(25)28/h5-9,26H,1,10-14H2,2-4H3,(H,23,29)(H,24,30)
InChIKeyMPVUCNPWDUNQDI-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.70
Rot. Bonds9

About prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 11048583) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID11048583
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Nameprop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC=CCOC(=O)NCC(CO)(CNC(=O)OC(C)(C)C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H29N3O7/c1-5-10-31-19(29)23-11-22(14-26,12-24-20(30)32-21(2,3)4)13-25-17(27)15-8-6-7-9-16(15)18(25)28/h5-9,26H,1,10-14H2,2-4H3,(H,23,29)(H,24,30)
InChIKeyMPVUCNPWDUNQDI-UHFFFAOYSA-N
XLogP1.70
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.70
H-Bond Donors ≤ 53
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

prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11146361
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 11078068
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate
CID 161445836
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543113
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-[3-hydroxy-2-methyl-2-(2-methylphenyl)propyl]carbamate
CID 106507429

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 11048583) is prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is C=CCOC(=O)NCC(CO)(CNC(=O)OC(C)(C)C)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is MPVUCNPWDUNQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-5-10-31-19(29)23-11-22(14-26,12-24-20(30)32-21(2,3)4)13-25-17(27)15-8-6-7-9-16(15)18(25)28/h5-9,26H,1,10-14H2,2-4H3,(H,23,29)(H,24,30).
What are the key properties of prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 447.49 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 11048583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).