(2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid

C28H30F3N2O6P — CID 23655473

IUPAC(2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N2O4P.C2HF3O2/c1-3-19(2)24(27)25(29)28-18-20-12-10-11-17-23(20)26(28)33(30,31-21-13-6-4-7-14-21)32-22-15-8-5-9-16-22;3-2(4,5)1(6)7/h4-17,19,24,26H,3,18,27H2,1-2H3;(H,6,7)/t19-,24+,26?;/m1./s1
InChIKeyZBETWNCQHWHBQY-UXDDJJJBSA-N
MW578.52 g/mol
LogP6.39
Rot. Bonds8

About (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid

(2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 23655473) has the molecular formula C28H30F3N2O6P and a molecular weight of 578.52 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
PubChem CID23655473
Molecular FormulaC28H30F3N2O6P
Molecular Weight578.52 g/mol
Exact Mass578.18
IUPAC Name(2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N2O4P.C2HF3O2/c1-3-19(2)24(27)25(29)28-18-20-12-10-11-17-23(20)26(28)33(30,31-21-13-6-4-7-14-21)32-22-15-8-5-9-16-22;3-2(4,5)1(6)7/h4-17,19,24,26H,3,18,27H2,1-2H3;(H,6,7)/t19-,24+,26?;/m1./s1
InChIKeyZBETWNCQHWHBQY-UXDDJJJBSA-N
XLogP6.39
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid (CID 23655473) is (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid is CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZBETWNCQHWHBQY-UXDDJJJBSA-N. The full InChI is InChI=1S/C26H29N2O4P.C2HF3O2/c1-3-19(2)24(27)25(29)28-18-20-12-10-11-17-23(20)26(28)33(30,31-21-13-6-4-7-14-21)32-22-15-8-5-9-16-22;3-2(4,5)1(6)7/h4-17,19,24,26H,3,18,27H2,1-2H3;(H,6,7)/t19-,24+,26?;/m1./s1.
What are the key properties of (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
(2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 578.52 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23655473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).