2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid

C25H30FN3O6 — CID 87284420

IUPAC2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(CNCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H30FN3O6/c1-25(2,3)16-7-13(6-14(22(16)33)9-28-10-19(31)32)17(30)12-29-11-15-8-18(34-4)23(35-5)21(26)20(15)24(29)27/h6-8,27-28,33H,9-12H2,1-5H3,(H,31,32)/b27-24-
InChIKeyNARCMVNVMHDRFS-PNHLSOANSA-N
MW487.53 g/mol
LogP3.04
Rot. Bonds9

About 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid

2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid (PubChem CID 87284420) has the molecular formula C25H30FN3O6 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid
PubChem CID87284420
Molecular FormulaC25H30FN3O6
Molecular Weight487.53 g/mol
Exact Mass487.21
IUPAC Name2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(CNCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H30FN3O6/c1-25(2,3)16-7-13(6-14(22(16)33)9-28-10-19(31)32)17(30)12-29-11-15-8-18(34-4)23(35-5)21(26)20(15)24(29)27/h6-8,27-28,33H,9-12H2,1-5H3,(H,31,32)/b27-24-
InChIKeyNARCMVNVMHDRFS-PNHLSOANSA-N
XLogP3.04
TPSA132.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid?
The IUPAC name of 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid (CID 87284420) is 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(CNCC(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid?
The InChIKey is NARCMVNVMHDRFS-PNHLSOANSA-N. The full InChI is InChI=1S/C25H30FN3O6/c1-25(2,3)16-7-13(6-14(22(16)33)9-28-10-19(31)32)17(30)12-29-11-15-8-18(34-4)23(35-5)21(26)20(15)24(29)27/h6-8,27-28,33H,9-12H2,1-5H3,(H,31,32)/b27-24-.
What are the key properties of 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid?
2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid has a molecular weight of 487.53 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid is sourced from PubChem (CID 87284420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).