N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate

C21H20N3O5- — CID 57353267

IUPACN-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate
SMILESNC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@H](N(Cc2ccccc2)C(=O)[O-])C1=O
InChIInChI=1S/C21H21N3O5/c22-19(26)16(11-14-7-3-1-4-8-14)24-18(25)12-17(20(24)27)23(21(28)29)13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H2,22,26)(H,28,29)/p-1/t16-,17-/m0/s1
InChIKeyLQYSKQHVUTVXGA-IRXDYDNUSA-M
MW394.41 g/mol
LogP0.06
Rot. Bonds7

About N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate

N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate (PubChem CID 57353267) has the molecular formula C21H20N3O5- and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate.

Molecular Properties

Compound NameN-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate
PubChem CID57353267
Molecular FormulaC21H20N3O5-
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate
SMILESNC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@H](N(Cc2ccccc2)C(=O)[O-])C1=O
InChIInChI=1S/C21H21N3O5/c22-19(26)16(11-14-7-3-1-4-8-14)24-18(25)12-17(20(24)27)23(21(28)29)13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H2,22,26)(H,28,29)/p-1/t16-,17-/m0/s1
InChIKeyLQYSKQHVUTVXGA-IRXDYDNUSA-M
XLogP0.06
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate
CID 77134591
ethyl 2-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 139636721
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 3710802
N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 57349236
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenylacetamide
CID 23943061
N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23915049
N-benzyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 25046463
4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzamide
CID 23803695
N-benzyl-N-(4-hydroxycyclohexyl)carbamate
CID 91827888
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
CID 11911266
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluorobenzamide
CID 23944461

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate?
The IUPAC name of N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate (CID 57353267) is N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate.
What is the SMILES notation for N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate?
The canonical SMILES for N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate is NC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@H](N(Cc2ccccc2)C(=O)[O-])C1=O.
What is the InChIKey of N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate?
The InChIKey is LQYSKQHVUTVXGA-IRXDYDNUSA-M. The full InChI is InChI=1S/C21H21N3O5/c22-19(26)16(11-14-7-3-1-4-8-14)24-18(25)12-17(20(24)27)23(21(28)29)13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H2,22,26)(H,28,29)/p-1/t16-,17-/m0/s1.
What are the key properties of N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate?
N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate has a molecular weight of 394.41 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-N-benzylcarbamate is sourced from PubChem (CID 57353267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).