(2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid

C28H33FN2O7 — CID 118161050

IUPAC(2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid
SMILESCC(=O)N[C@@H](COc1cccc(OC(C)C2CCC(CN3Cc4ccc(O)c(F)c4C3=O)CC2)c1)C(=O)O
InChIInChI=1S/C28H33FN2O7/c1-16(38-22-5-3-4-21(12-22)37-15-23(28(35)36)30-17(2)32)19-8-6-18(7-9-19)13-31-14-20-10-11-24(33)26(29)25(20)27(31)34/h3-5,10-12,16,18-19,23,33H,6-9,13-15H2,1-2H3,(H,30,32)(H,35,36)/t16?,18?,19?,23-/m0/s1
InChIKeyDXQKCVISALZJCM-ZVOAFAOGSA-N
MW528.58 g/mol
LogP3.73
Rot. Bonds10

About (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid

(2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid (PubChem CID 118161050) has the molecular formula C28H33FN2O7 and a molecular weight of 528.58 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid
PubChem CID118161050
Molecular FormulaC28H33FN2O7
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name(2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid
SMILESCC(=O)N[C@@H](COc1cccc(OC(C)C2CCC(CN3Cc4ccc(O)c(F)c4C3=O)CC2)c1)C(=O)O
InChIInChI=1S/C28H33FN2O7/c1-16(38-22-5-3-4-21(12-22)37-15-23(28(35)36)30-17(2)32)19-8-6-18(7-9-19)13-31-14-20-10-11-24(33)26(29)25(20)27(31)34/h3-5,10-12,16,18-19,23,33H,6-9,13-15H2,1-2H3,(H,30,32)(H,35,36)/t16?,18?,19?,23-/m0/s1
InChIKeyDXQKCVISALZJCM-ZVOAFAOGSA-N
XLogP3.73
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 118161040
benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate
CID 118161049
methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
CID 118186535
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one
CID 118186631
2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide
CID 129014125
1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate
CID 140780945
2-acetamido-3-[3-(diethylamino)phenoxy]propanoic acid
CID 65444187
methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate
CID 118186598
2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one
CID 118189423
2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
CID 65443573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid (CID 118161050) is (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid is CC(=O)N[C@@H](COc1cccc(OC(C)C2CCC(CN3Cc4ccc(O)c(F)c4C3=O)CC2)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid?
The InChIKey is DXQKCVISALZJCM-ZVOAFAOGSA-N. The full InChI is InChI=1S/C28H33FN2O7/c1-16(38-22-5-3-4-21(12-22)37-15-23(28(35)36)30-17(2)32)19-8-6-18(7-9-19)13-31-14-20-10-11-24(33)26(29)25(20)27(31)34/h3-5,10-12,16,18-19,23,33H,6-9,13-15H2,1-2H3,(H,30,32)(H,35,36)/t16?,18?,19?,23-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid?
(2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid has a molecular weight of 528.58 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 118161050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).