methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate

C15H18N2O4 — CID 116694039

IUPACmethyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate
SMILESCOC(=O)C(N)(CCN1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C15H18N2O4/c1-21-14(20)15(16,11-5-3-2-4-6-11)9-10-17-12(18)7-8-13(17)19/h2-6H,7-10,16H2,1H3
InChIKeyUBHDLMOBYLSOQL-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.55
Rot. Bonds5

About methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate

methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate (PubChem CID 116694039) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate
PubChem CID116694039
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate
SMILESCOC(=O)C(N)(CCN1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C15H18N2O4/c1-21-14(20)15(16,11-5-3-2-4-6-11)9-10-17-12(18)7-8-13(17)19/h2-6H,7-10,16H2,1H3
InChIKeyUBHDLMOBYLSOQL-UHFFFAOYSA-N
XLogP0.55
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.55
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

methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate
CID 116693847
methyl 2-amino-4-[ethyl(methyl)amino]-2-phenylbutanoate
CID 116693670
methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate
CID 64837609
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
CID 116694621
methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
CID 82958729
methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
CID 62882806
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-2-phenylpropanoate
CID 115561548
methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
CID 116694763
methyl 2-amino-3-cyclobutyloxy-2-phenylpropanoate
CID 55041263
methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate
CID 107755976
methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate
CID 116694693

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate?
The IUPAC name of methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate (CID 116694039) is methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate?
The canonical SMILES for methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate is COC(=O)C(N)(CCN1C(=O)CCC1=O)c1ccccc1.
What is the InChIKey of methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate?
The InChIKey is UBHDLMOBYLSOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-21-14(20)15(16,11-5-3-2-4-6-11)9-10-17-12(18)7-8-13(17)19/h2-6H,7-10,16H2,1H3.
What are the key properties of methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate?
methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate has a molecular weight of 290.32 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate is sourced from PubChem (CID 116694039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).