methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate

C21H20N2O6 — CID 87429404

IUPACmethyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H20N2O6/c1-28-20(26)15-9-5-6-10-16(15)22-17(13-14-7-3-2-4-8-14)21(27)29-23-18(24)11-12-19(23)25/h2-10,17,22H,11-13H2,1H3/t17-/m0/s1
InChIKeyWQBWCOWWBDQNRJ-KRWDZBQOSA-N
MW396.40 g/mol
LogP2.10
Rot. Bonds7

About methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate

methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate (PubChem CID 87429404) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate
PubChem CID87429404
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namemethyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H20N2O6/c1-28-20(26)15-9-5-6-10-16(15)22-17(13-14-7-3-2-4-8-14)21(27)29-23-18(24)11-12-19(23)25/h2-10,17,22H,11-13H2,1H3/t17-/m0/s1
InChIKeyWQBWCOWWBDQNRJ-KRWDZBQOSA-N
XLogP2.10
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.10
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

(2,5-dioxopyrrolidin-1-yl) 2-[(2-phenoxyacetyl)amino]-3-phenylpropanoate
CID 19166619
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 163789149
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate
CID 21309939
methyl 2-(2-acetylanilino)-3-(4-hydroxyphenyl)propanoate
CID 20689587
(1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate
CID 146479587
(2,5-dioxopyrrolidin-1-yl) 2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoate
CID 73399671
(2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate
CID 72641394
(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
CID 89032054
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 1112294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate (CID 87429404) is methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate is COC(=O)c1ccccc1N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate?
The InChIKey is WQBWCOWWBDQNRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-28-20(26)15-9-5-6-10-16(15)22-17(13-14-7-3-2-4-8-14)21(27)29-23-18(24)11-12-19(23)25/h2-10,17,22H,11-13H2,1H3/t17-/m0/s1.
What are the key properties of methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate?
methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate has a molecular weight of 396.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate is sourced from PubChem (CID 87429404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).