2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid

C22H22N4O6 — CID 50997352

IUPAC2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
SMILESNC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(CC(=O)O)c4)C3=O)ccc21
InChIInChI=1S/C22H22N4O6/c23-20-16-5-4-14(10-13(16)11-24-20)25-21(30)18(29)19-22(31)26(6-7-32-19)15-3-1-2-12(8-15)9-17(27)28/h1-5,8,10,18-19,29H,6-7,9,11H2,(H2,23,24)(H,25,30)(H,27,28)/t18-,19-/m1/s1
InChIKeyWDICKLUUVFZOKB-RTBURBONSA-N
MW438.44 g/mol
LogP0.26
Rot. Bonds6

About 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid

2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid (PubChem CID 50997352) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
PubChem CID50997352
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
SMILESNC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(CC(=O)O)c4)C3=O)ccc21
InChIInChI=1S/C22H22N4O6/c23-20-16-5-4-14(10-13(16)11-24-20)25-21(30)18(29)19-22(31)26(6-7-32-19)15-3-1-2-12(8-15)9-17(27)28/h1-5,8,10,18-19,29H,6-7,9,11H2,(H2,23,24)(H,25,30)(H,27,28)/t18-,19-/m1/s1
InChIKeyWDICKLUUVFZOKB-RTBURBONSA-N
XLogP0.26
TPSA154.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-(3,4-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58182070
benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate
CID 58290523
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 46222375
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 67222335
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-4-(1-methyl-2-oxoquinolin-7-yl)-3-oxomorpholin-2-yl]acetamide
CID 58290388
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)morpholin-2-yl]acetamide
CID 58181541
N-(1-amino-3H-isoindol-5-yl)-2-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 76717115
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-4-[3-[(3S)-3-methoxypyrrolidine-1-carbonyl]phenyl]-3-oxomorpholin-2-yl]acetamide
CID 50997176
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[2-(2-oxopiperidin-1-yl)phenyl]morpholin-2-yl]acetamide
CID 58290285
methyl 2-[7-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
CID 75598241
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[1-(cyclopropylmethyl)-2-oxoquinolin-7-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58290622
ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate
CID 158495887

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid (CID 50997352) is 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid is NC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(CC(=O)O)c4)C3=O)ccc21.
What is the InChIKey of 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid?
The InChIKey is WDICKLUUVFZOKB-RTBURBONSA-N. The full InChI is InChI=1S/C22H22N4O6/c23-20-16-5-4-14(10-13(16)11-24-20)25-21(30)18(29)19-22(31)26(6-7-32-19)15-3-1-2-12(8-15)9-17(27)28/h1-5,8,10,18-19,29H,6-7,9,11H2,(H2,23,24)(H,25,30)(H,27,28)/t18-,19-/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid?
2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid has a molecular weight of 438.44 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 50997352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).