methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate

C21H20N2O7 — CID 102474081

IUPACmethyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CCON1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O7/c1-28-20(26)17(22-21(27)29-13-14-7-3-2-4-8-14)11-12-30-23-18(24)15-9-5-6-10-16(15)19(23)25/h2-10,17H,11-13H2,1H3,(H,22,27)/t17-/m0/s1
InChIKeyFXVGMJPLZLCEIQ-KRWDZBQOSA-N
MW412.40 g/mol
LogP2.07
Rot. Bonds8

About methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 102474081) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID102474081
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namemethyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CCON1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O7/c1-28-20(26)17(22-21(27)29-13-14-7-3-2-4-8-14)11-12-30-23-18(24)15-9-5-6-10-16(15)19(23)25/h2-10,17H,11-13H2,1H3,(H,22,27)/t17-/m0/s1
InChIKeyFXVGMJPLZLCEIQ-KRWDZBQOSA-N
XLogP2.07
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.07
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 (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766387
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
(2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 154607537
benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate
CID 154666653
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate (CID 102474081) is methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@H](CCON1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is FXVGMJPLZLCEIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-28-20(26)17(22-21(27)29-13-14-7-3-2-4-8-14)11-12-30-23-18(24)15-9-5-6-10-16(15)19(23)25/h2-10,17H,11-13H2,1H3,(H,22,27)/t17-/m0/s1.
What are the key properties of methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 412.40 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 102474081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).