1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate

C20H22N2O8 — CID 167311522

IUPAC1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate
SMILESC=CCOC(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O8/c1-2-12-28-20(27)21-15(19(26)29-13-14-6-4-3-5-7-14)8-11-18(25)30-22-16(23)9-10-17(22)24/h2-7,15H,1,8-13H2,(H,21,27)/t15-/m1/s1
InChIKeyBYVUKHCSIBIEOW-OAHLLOKOSA-N
MW418.40 g/mol
LogP1.40
Rot. Bonds10

About 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate

1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate (PubChem CID 167311522) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate
PubChem CID167311522
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate
SMILESC=CCOC(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O8/c1-2-12-28-20(27)21-15(19(26)29-13-14-6-4-3-5-7-14)8-11-18(25)30-22-16(23)9-10-17(22)24/h2-7,15H,1,8-13H2,(H,21,27)/t15-/m1/s1
InChIKeyBYVUKHCSIBIEOW-OAHLLOKOSA-N
XLogP1.40
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311535
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311537
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(2,5-dioxopyrrolidin-1-yl) 3-(4-chlorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311565
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate (CID 167311522) is 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate is C=CCOC(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate?
The InChIKey is BYVUKHCSIBIEOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-2-12-28-20(27)21-15(19(26)29-13-14-6-4-3-5-7-14)8-11-18(25)30-22-16(23)9-10-17(22)24/h2-7,15H,1,8-13H2,(H,21,27)/t15-/m1/s1.
What are the key properties of 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate?
1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate has a molecular weight of 418.40 g/mol, XLogP of 1.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate is sourced from PubChem (CID 167311522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).