(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate

C19H21N3O8 — CID 167311535

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H21N3O8/c1-2-10-28-18(26)20-11-14(17(25)30-22-15(23)8-9-16(22)24)21-19(27)29-12-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,20,26)(H,21,27)/t14-/m0/s1
InChIKeyUAJJHKRQJRNVMR-AWEZNQCLSA-N
MW419.39 g/mol
LogP0.80
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 167311535) has the molecular formula C19H21N3O8 and a molecular weight of 419.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID167311535
Molecular FormulaC19H21N3O8
Molecular Weight419.39 g/mol
Exact Mass419.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H21N3O8/c1-2-10-28-18(26)20-11-14(17(25)30-22-15(23)8-9-16(22)24)21-19(27)29-12-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,20,26)(H,21,27)/t14-/m0/s1
InChIKeyUAJJHKRQJRNVMR-AWEZNQCLSA-N
XLogP0.80
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 50.80
H-Bond Donors ≤ 52
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

(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311537
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 20603809
1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate
CID 167311522
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(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) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 90470387
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
(2,5-dioxopyrrolidin-1-yl) (2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 154815014

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate (CID 167311535) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is UAJJHKRQJRNVMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O8/c1-2-10-28-18(26)20-11-14(17(25)30-22-15(23)8-9-16(22)24)21-19(27)29-12-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,20,26)(H,21,27)/t14-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 419.39 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 167311535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).