(2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid

C18H18N4O7 — CID 166426172

IUPAC(2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C18H18N4O7/c1-8(18(28)29)20-13(24)7-19-10-4-2-3-9-14(10)17(27)22(16(9)26)11-5-6-12(23)21-15(11)25/h2-4,8,11,19H,5-7H2,1H3,(H,20,24)(H,28,29)(H,21,23,25)/t8-,11?/m1/s1
InChIKeyYQMRFZGSZZJQET-RZZZFEHKSA-N
MW402.36 g/mol
LogP-0.91
Rot. Bonds6

About (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid

(2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid (PubChem CID 166426172) has the molecular formula C18H18N4O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid
PubChem CID166426172
Molecular FormulaC18H18N4O7
Molecular Weight402.36 g/mol
Exact Mass402.12
IUPAC Name(2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C18H18N4O7/c1-8(18(28)29)20-13(24)7-19-10-4-2-3-9-14(10)17(27)22(16(9)26)11-5-6-12(23)21-15(11)25/h2-4,8,11,19H,5-7H2,1H3,(H,20,24)(H,28,29)(H,21,23,25)/t8-,11?/m1/s1
InChIKeyYQMRFZGSZZJQET-RZZZFEHKSA-N
XLogP-0.91
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]hexanoic acid
CID 154675498
4-[[(2R)-3-amino-2-methylpropyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171809906
3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropanal
CID 176695128
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 175333442
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione
CID 139441450
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-propan-2-yloxyacetamide
CID 134511290
4-[(3-amino-2-hydroxypropyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171158431
3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
CID 166807997
3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-N-methylpropanamide
CID 175767467
N-(1-benzofuran-4-yl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide
CID 166426233

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid (CID 166426172) is (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid is C[C@@H](NC(=O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid?
The InChIKey is YQMRFZGSZZJQET-RZZZFEHKSA-N. The full InChI is InChI=1S/C18H18N4O7/c1-8(18(28)29)20-13(24)7-19-10-4-2-3-9-14(10)17(27)22(16(9)26)11-5-6-12(23)21-15(11)25/h2-4,8,11,19H,5-7H2,1H3,(H,20,24)(H,28,29)(H,21,23,25)/t8-,11?/m1/s1.
What are the key properties of (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid?
(2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid has a molecular weight of 402.36 g/mol, XLogP of -0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 166426172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).