benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H28N2O6 — CID 68515882

IUPACbenzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC1CC(=O)N(C[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H28N2O6/c1-14-10-17(24)23(19(14)26)12-16(22-20(27)29-21(2,3)4)11-18(25)28-13-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,22,27)/t14?,16-/m0/s1
InChIKeyLEBMISYYRJURGA-WMCAAGNKSA-N
MW404.46 g/mol
LogP2.41
Rot. Bonds7

About benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 68515882) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID68515882
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Namebenzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC1CC(=O)N(C[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H28N2O6/c1-14-10-17(24)23(19(14)26)12-16(22-20(27)29-21(2,3)4)11-18(25)28-13-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,22,27)/t14?,16-/m0/s1
InChIKeyLEBMISYYRJURGA-WMCAAGNKSA-N
XLogP2.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141390250
methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
CID 86641208
benzyl (3S)-4-(2-hydroxypropylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969578
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
tert-butyl N-[(2S)-1-hydroxy-3-[(3S)-2-oxo-3-phenylmethoxypyrrolidin-1-yl]propan-2-yl]carbamate
CID 162695525
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
benzyl N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-ylpropyl]carbamate
CID 50986379
benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192464
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 68515882) is benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC1CC(=O)N(C[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LEBMISYYRJURGA-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-14-10-17(24)23(19(14)26)12-16(22-20(27)29-21(2,3)4)11-18(25)28-13-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,22,27)/t14?,16-/m0/s1.
What are the key properties of benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 404.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 68515882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).