(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid

C21H22FN3O6 — CID 145070624

IUPAC(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
SMILESCOc1ccc(F)c(CNc2cccc3c2CN([C@](O)(CCC(=O)O)C(N)=O)C3=O)c1
InChIInChI=1S/C21H22FN3O6/c1-31-13-5-6-16(22)12(9-13)10-24-17-4-2-3-14-15(17)11-25(19(14)28)21(30,20(23)29)8-7-18(26)27/h2-6,9,24,30H,7-8,10-11H2,1H3,(H2,23,29)(H,26,27)/t21-/m0/s1
InChIKeyXOAZDEHRHQNKMM-NRFANRHFSA-N
MW431.42 g/mol
LogP1.44
Rot. Bonds9

About (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid

(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid (PubChem CID 145070624) has the molecular formula C21H22FN3O6 and a molecular weight of 431.42 g/mol. Its IUPAC name is (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
PubChem CID145070624
Molecular FormulaC21H22FN3O6
Molecular Weight431.42 g/mol
Exact Mass431.15
IUPAC Name(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
SMILESCOc1ccc(F)c(CNc2cccc3c2CN([C@](O)(CCC(=O)O)C(N)=O)C3=O)c1
InChIInChI=1S/C21H22FN3O6/c1-31-13-5-6-16(22)12(9-13)10-24-17-4-2-3-14-15(17)11-25(19(14)28)21(30,20(23)29)8-7-18(26)27/h2-6,9,24,30H,7-8,10-11H2,1H3,(H2,23,29)(H,26,27)/t21-/m0/s1
InChIKeyXOAZDEHRHQNKMM-NRFANRHFSA-N
XLogP1.44
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070423
2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070633
[4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 166797580
3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609
2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate
CID 145070220
tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 145070446
[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 130389137
(3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 166797671
(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817756
N-[2-[7-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide
CID 146540939
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid (CID 145070624) is (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid is COc1ccc(F)c(CNc2cccc3c2CN([C@](O)(CCC(=O)O)C(N)=O)C3=O)c1.
What is the InChIKey of (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid?
The InChIKey is XOAZDEHRHQNKMM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22FN3O6/c1-31-13-5-6-16(22)12(9-13)10-24-17-4-2-3-14-15(17)11-25(19(14)28)21(30,20(23)29)8-7-18(26)27/h2-6,9,24,30H,7-8,10-11H2,1H3,(H2,23,29)(H,26,27)/t21-/m0/s1.
What are the key properties of (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid?
(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid has a molecular weight of 431.42 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 145070624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).