benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate

C15H16N2O7 — CID 139632285

IUPACbenzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate
SMILESCC(O)C(=O)O[C@@H]1C(=O)N(C(=O)OCc2ccccc2)C(=O)C1N
InChIInChI=1S/C15H16N2O7/c1-8(18)14(21)24-11-10(16)12(19)17(13(11)20)15(22)23-7-9-5-3-2-4-6-9/h2-6,8,10-11,18H,7,16H2,1H3/t8?,10?,11-/m0/s1
InChIKeyPSCDYGAVLGUVAE-RFBVYIQQSA-N
MW336.30 g/mol
LogP-0.69
Rot. Bonds4

About benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate

benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate (PubChem CID 139632285) has the molecular formula C15H16N2O7 and a molecular weight of 336.30 g/mol. Its IUPAC name is benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate
PubChem CID139632285
Molecular FormulaC15H16N2O7
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Namebenzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate
SMILESCC(O)C(=O)O[C@@H]1C(=O)N(C(=O)OCc2ccccc2)C(=O)C1N
InChIInChI=1S/C15H16N2O7/c1-8(18)14(21)24-11-10(16)12(19)17(13(11)20)15(22)23-7-9-5-3-2-4-6-9/h2-6,8,10-11,18H,7,16H2,1H3/t8?,10?,11-/m0/s1
InChIKeyPSCDYGAVLGUVAE-RFBVYIQQSA-N
XLogP-0.69
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate (CID 139632285) is benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate is CC(O)C(=O)O[C@@H]1C(=O)N(C(=O)OCc2ccccc2)C(=O)C1N.
What is the InChIKey of benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate?
The InChIKey is PSCDYGAVLGUVAE-RFBVYIQQSA-N. The full InChI is InChI=1S/C15H16N2O7/c1-8(18)14(21)24-11-10(16)12(19)17(13(11)20)15(22)23-7-9-5-3-2-4-6-9/h2-6,8,10-11,18H,7,16H2,1H3/t8?,10?,11-/m0/s1.
What are the key properties of benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate?
benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate has a molecular weight of 336.30 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-3-amino-4-(2-hydroxypropanoyloxy)-2,5-dioxopyrrolidine-1-carboxylate is sourced from PubChem (CID 139632285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).