(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid

C21H24N4O7 — CID 141276635

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid
SMILESCC[C@@](CN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)(NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C21H24N4O7/c1-3-21(20(31)32,23-16(27)11(2)22)10-24-15(26)9-8-14(19(24)30)25-17(28)12-6-4-5-7-13(12)18(25)29/h4-7,11,14H,3,8-10,22H2,1-2H3,(H,23,27)(H,31,32)/t11-,14?,21-/m0/s1
InChIKeyQBVLQIMRDLFREH-RPKZKPFNSA-N
MW444.44 g/mol
LogP-0.50
Rot. Bonds7

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid (PubChem CID 141276635) has the molecular formula C21H24N4O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid
PubChem CID141276635
Molecular FormulaC21H24N4O7
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid
SMILESCC[C@@](CN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)(NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C21H24N4O7/c1-3-21(20(31)32,23-16(27)11(2)22)10-24-15(26)9-8-14(19(24)30)25-17(28)12-6-4-5-7-13(12)18(25)29/h4-7,11,14H,3,8-10,22H2,1-2H3,(H,23,27)(H,31,32)/t11-,14?,21-/m0/s1
InChIKeyQBVLQIMRDLFREH-RPKZKPFNSA-N
XLogP-0.50
TPSA167.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid with MolForge

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Related Compounds

(2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid
CID 66546099
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(ethylamino)propanoate
CID 70179441
methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate
CID 66546659
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(diethylamino)propanoate
CID 141276601
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate
CID 174638599
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate
CID 141276668
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-piperidin-1-ylbutanoylamino)propanoate
CID 141276642
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
CID 68707491
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate
CID 141276609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid (CID 141276635) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid is CC[C@@](CN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)(NC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid?
The InChIKey is QBVLQIMRDLFREH-RPKZKPFNSA-N. The full InChI is InChI=1S/C21H24N4O7/c1-3-21(20(31)32,23-16(27)11(2)22)10-24-15(26)9-8-14(19(24)30)25-17(28)12-6-4-5-7-13(12)18(25)29/h4-7,11,14H,3,8-10,22H2,1-2H3,(H,23,27)(H,31,32)/t11-,14?,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid has a molecular weight of 444.44 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 141276635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).