(2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid

C18H18N2O6 — CID 119372320

IUPAC(2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid
SMILESO=C(CN1C(=O)C2C3CCC(O3)C2C1=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C18H18N2O6/c21-12(19-15(18(24)25)9-4-2-1-3-5-9)8-20-16(22)13-10-6-7-11(26-10)14(13)17(20)23/h1-5,10-11,13-15H,6-8H2,(H,19,21)(H,24,25)/t10?,11?,13?,14?,15-/m0/s1
InChIKeyPNRDDJZSCIWXFR-ATBBQKOXSA-N
MW358.35 g/mol
LogP0.09
Rot. Bonds5

About (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid (PubChem CID 119372320) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid
PubChem CID119372320
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid
SMILESO=C(CN1C(=O)C2C3CCC(O3)C2C1=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C18H18N2O6/c21-12(19-15(18(24)25)9-4-2-1-3-5-9)8-20-16(22)13-10-6-7-11(26-10)14(13)17(20)23/h1-5,10-11,13-15H,6-8H2,(H,19,21)(H,24,25)/t10?,11?,13?,14?,15-/m0/s1
InChIKeyPNRDDJZSCIWXFR-ATBBQKOXSA-N
XLogP0.09
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid with MolForge

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Related Compounds

N-(2-amino-2-phenylethyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
CID 119529406
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
2-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-phenylacetic acid
CID 43358379
(2S)-2-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-phenylacetic acid
CID 103804710
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
CID 131971495
2-[[2-(cyclopropylamino)acetyl]amino]-2-phenylacetic acid
CID 61157868
(2S,5R)-5-[[carboxy(phenyl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 167986499
(2R)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-phenylacetic acid
CID 119367826
2-[(2-cycloheptylacetyl)amino]-2-phenylacetic acid
CID 115909766
(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 142666729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid (CID 119372320) is (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid is O=C(CN1C(=O)C2C3CCC(O3)C2C1=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid?
The InChIKey is PNRDDJZSCIWXFR-ATBBQKOXSA-N. The full InChI is InChI=1S/C18H18N2O6/c21-12(19-15(18(24)25)9-4-2-1-3-5-9)8-20-16(22)13-10-6-7-11(26-10)14(13)17(20)23/h1-5,10-11,13-15H,6-8H2,(H,19,21)(H,24,25)/t10?,11?,13?,14?,15-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid has a molecular weight of 358.35 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 119372320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).