methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate

C23H28N4O7 — CID 66546659

IUPACmethyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate
SMILESCCC(N)C(=O)N[C@H](C(=O)OC)C(C)CN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C23H28N4O7/c1-4-15(24)19(29)25-18(23(33)34-3)12(2)11-26-17(28)10-9-16(22(26)32)27-20(30)13-7-5-6-8-14(13)21(27)31/h5-8,12,15-16,18H,4,9-11,24H2,1-3H3,(H,25,29)/t12?,15?,16-,18-/m0/s1
InChIKeyJRQFMZHTQISUDV-XJXUWLRGSA-N
MW472.50 g/mol
LogP-0.17
Rot. Bonds8

About methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate

methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate (PubChem CID 66546659) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate
PubChem CID66546659
Molecular FormulaC23H28N4O7
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Namemethyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate
SMILESCCC(N)C(=O)N[C@H](C(=O)OC)C(C)CN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C23H28N4O7/c1-4-15(24)19(29)25-18(23(33)34-3)12(2)11-26-17(28)10-9-16(22(26)32)27-20(30)13-7-5-6-8-14(13)21(27)31/h5-8,12,15-16,18H,4,9-11,24H2,1-3H3,(H,25,29)/t12?,15?,16-,18-/m0/s1
InChIKeyJRQFMZHTQISUDV-XJXUWLRGSA-N
XLogP-0.17
TPSA156.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate with MolForge

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Related Compounds

[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(ethylamino)propanoate
CID 70179441
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate
CID 141276609
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-piperidin-1-ylbutanoylamino)propanoate
CID 141276642
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(diethylamino)propanoate
CID 141276601
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid
CID 141276635
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate
CID 141276668
methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate
CID 174638599
2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate
CID 71126324
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
CID 68707491
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate
CID 68705383

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate (CID 66546659) is methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate is CCC(N)C(=O)N[C@H](C(=O)OC)C(C)CN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate?
The InChIKey is JRQFMZHTQISUDV-XJXUWLRGSA-N. The full InChI is InChI=1S/C23H28N4O7/c1-4-15(24)19(29)25-18(23(33)34-3)12(2)11-26-17(28)10-9-16(22(26)32)27-20(30)13-7-5-6-8-14(13)21(27)31/h5-8,12,15-16,18H,4,9-11,24H2,1-3H3,(H,25,29)/t12?,15?,16-,18-/m0/s1.
What are the key properties of methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate?
methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate has a molecular weight of 472.50 g/mol, XLogP of -0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 66546659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).