methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate

C20H24N2O7 — CID 8578194

IUPACmethyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C20H24N2O7/c1-4-12(2)17(20(27)28-3)21-15(23)11-29-16(24)9-10-22-18(25)13-7-5-6-8-14(13)19(22)26/h5-8,12,17H,4,9-11H2,1-3H3,(H,21,23)/t12-,17-/m0/s1
InChIKeyHCYWIRLAMGGNIC-SJCJKPOMSA-N
MW404.42 g/mol
LogP0.92
Rot. Bonds9

About methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate (PubChem CID 8578194) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
PubChem CID8578194
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Namemethyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C20H24N2O7/c1-4-12(2)17(20(27)28-3)21-15(23)11-29-16(24)9-10-22-18(25)13-7-5-6-8-14(13)19(22)26/h5-8,12,17H,4,9-11H2,1-3H3,(H,21,23)/t12-,17-/m0/s1
InChIKeyHCYWIRLAMGGNIC-SJCJKPOMSA-N
XLogP0.92
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578195
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 4006350
[2-(hexylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578219
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40629225
[2-(butan-2-ylamino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816784
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578355
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 9018193
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55398248
methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
CID 55304763
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate (CID 8578194) is methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate?
The InChIKey is HCYWIRLAMGGNIC-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-4-12(2)17(20(27)28-3)21-15(23)11-29-16(24)9-10-22-18(25)13-7-5-6-8-14(13)19(22)26/h5-8,12,17H,4,9-11H2,1-3H3,(H,21,23)/t12-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate has a molecular weight of 404.42 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8578194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).