[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C18H21N3O6 — CID 22748034

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21N3O6/c1-9(2)13(17(25)27-10(3)14(22)20-18(26)19-4)21-15(23)11-7-5-6-8-12(11)16(21)24/h5-10,13H,1-4H3,(H2,19,20,22,26)/t10-,13+/m0/s1
InChIKeyKVZZSVKSUYKSKD-GXFFZTMASA-N
MW375.38 g/mol
LogP0.69
Rot. Bonds5

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22748034) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22748034
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21N3O6/c1-9(2)13(17(25)27-10(3)14(22)20-18(26)19-4)21-15(23)11-7-5-6-8-12(11)16(21)24/h5-10,13H,1-4H3,(H2,19,20,22,26)/t10-,13+/m0/s1
InChIKeyKVZZSVKSUYKSKD-GXFFZTMASA-N
XLogP0.69
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534030
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748017
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748061
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 55316869
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942607
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533952
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534002
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8977567
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748057
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22748034) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is KVZZSVKSUYKSKD-GXFFZTMASA-N. The full InChI is InChI=1S/C18H21N3O6/c1-9(2)13(17(25)27-10(3)14(22)20-18(26)19-4)21-15(23)11-7-5-6-8-12(11)16(21)24/h5-10,13H,1-4H3,(H2,19,20,22,26)/t10-,13+/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 375.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22748034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).