(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

C17H16F3N3O7 — CID 20603809

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(NC(CNC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C17H16F3N3O7/c18-17(19,20)15(27)21-8-11(14(26)30-23-12(24)6-7-13(23)25)22-16(28)29-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,21,27)(H,22,28)
InChIKeyJVAULADLHQPVKO-UHFFFAOYSA-N
MW431.32 g/mol
LogP0.57
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 20603809) has the molecular formula C17H16F3N3O7 and a molecular weight of 431.32 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID20603809
Molecular FormulaC17H16F3N3O7
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(NC(CNC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C17H16F3N3O7/c18-17(19,20)15(27)21-8-11(14(26)30-23-12(24)6-7-13(23)25)22-16(28)29-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,21,27)(H,22,28)
InChIKeyJVAULADLHQPVKO-UHFFFAOYSA-N
XLogP0.57
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311537
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311535
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(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
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 90470387
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate
CID 135802805

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 20603809) is (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is O=C(NC(CNC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is JVAULADLHQPVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O7/c18-17(19,20)15(27)21-8-11(14(26)30-23-12(24)6-7-13(23)25)22-16(28)29-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,21,27)(H,22,28).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 431.32 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 20603809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).