(2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate

C16H20N4O5 — CID 72641394

IUPAC(2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate
SMILESCN(CNC(=O)ON1C(=O)CCC1=O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C16H20N4O5/c1-19(15(23)12(17)9-11-5-3-2-4-6-11)10-18-16(24)25-20-13(21)7-8-14(20)22/h2-6,12H,7-10,17H2,1H3,(H,18,24)
InChIKeyVCGOTFICKOMIJR-UHFFFAOYSA-N
MW348.36 g/mol
LogP-0.24
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate

(2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate (PubChem CID 72641394) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate
PubChem CID72641394
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate
SMILESCN(CNC(=O)ON1C(=O)CCC1=O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C16H20N4O5/c1-19(15(23)12(17)9-11-5-3-2-4-6-11)10-18-16(24)25-20-13(21)7-8-14(20)22/h2-6,12H,7-10,17H2,1H3,(H,18,24)
InChIKeyVCGOTFICKOMIJR-UHFFFAOYSA-N
XLogP-0.24
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-ethyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119314932
methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
CID 60947770
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-phenylpropanamide
CID 119274352
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
CID 61163621
(2S)-2-amino-3-phenylpropanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 160827059
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 28802517
2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 43211990
2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-phenylpropanamide
CID 79379287
methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate
CID 87429404
(2R)-2-amino-N-(3-hydroxybutyl)-N-methyl-3-phenylpropanamide
CID 103797277
(2S)-2-amino-N-[(1-hydroxycyclopentyl)methyl]-N-methyl-3-phenylpropanamide
CID 104985329

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate (CID 72641394) is (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate is CN(CNC(=O)ON1C(=O)CCC1=O)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate?
The InChIKey is VCGOTFICKOMIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-19(15(23)12(17)9-11-5-3-2-4-6-11)10-18-16(24)25-20-13(21)7-8-14(20)22/h2-6,12H,7-10,17H2,1H3,(H,18,24).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate?
(2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate has a molecular weight of 348.36 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate is sourced from PubChem (CID 72641394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).