(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate

C22H22N2O6S — CID 4196318

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O6S/c25-19-11-12-20(26)24(19)30-21(27)18(15-31-14-17-9-5-2-6-10-17)23-22(28)29-13-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,23,28)
InChIKeyWWPPRZVDVZUFKD-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.82
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 4196318) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID4196318
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O6S/c25-19-11-12-20(26)24(19)30-21(27)18(15-31-14-17-9-5-2-6-10-17)23-22(28)29-13-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,23,28)
InChIKeyWWPPRZVDVZUFKD-UHFFFAOYSA-N
XLogP2.82
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 90470387
(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) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 20603809
(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
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate (CID 4196318) is (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is WWPPRZVDVZUFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c25-19-11-12-20(26)24(19)30-21(27)18(15-31-14-17-9-5-2-6-10-17)23-22(28)29-13-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,23,28).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 442.49 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 4196318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).