(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid

C23H21N3O6 — CID 166425969

IUPAC(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C1CCC(N2Cc3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H21N3O6/c27-19-9-8-18(21(29)25-19)26-12-15-11-14(6-7-16(15)22(26)30)20(28)24-17(23(31)32)10-13-4-2-1-3-5-13/h1-7,11,17-18H,8-10,12H2,(H,24,28)(H,31,32)(H,25,27,29)/t17-,18?/m0/s1
InChIKeyYLOLEXBZYKFCKP-ZENAZSQFSA-N
MW435.44 g/mol
LogP0.87
Rot. Bonds6

About (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 166425969) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID166425969
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C1CCC(N2Cc3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H21N3O6/c27-19-9-8-18(21(29)25-19)26-12-15-11-14(6-7-16(15)22(26)30)20(28)24-17(23(31)32)10-13-4-2-1-3-5-13/h1-7,11,17-18H,8-10,12H2,(H,24,28)(H,31,32)(H,25,27,29)/t17-,18?/m0/s1
InChIKeyYLOLEXBZYKFCKP-ZENAZSQFSA-N
XLogP0.87
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
N-[(R)-cyclopentyl(phenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231155
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide
CID 155732541
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]-3H-isoindole-5-carboxamide
CID 155338913
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
CID 167230688
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]pentanoic acid
CID 166425957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid (CID 166425969) is (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid is O=C1CCC(N2Cc3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)C(=O)N1.
What is the InChIKey of (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is YLOLEXBZYKFCKP-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H21N3O6/c27-19-9-8-18(21(29)25-19)26-12-15-11-14(6-7-16(15)22(26)30)20(28)24-17(23(31)32)10-13-4-2-1-3-5-13/h1-7,11,17-18H,8-10,12H2,(H,24,28)(H,31,32)(H,25,27,29)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 435.44 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 166425969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).