tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

C21H28N2O6 — CID 10046806

IUPACtert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O6/c1-21(2,3)29-19(26)15(13-14-9-6-5-7-10-14)22-17(24)16-11-8-12-23(16)18(25)20(27)28-4/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyUNKLGJHRZBZBGP-HOTGVXAUSA-N
MW404.46 g/mol
LogP1.22
Rot. Bonds5

About tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10046806) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID10046806
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O6/c1-21(2,3)29-19(26)15(13-14-9-6-5-7-10-14)22-17(24)16-11-8-12-23(16)18(25)20(27)28-4/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyUNKLGJHRZBZBGP-HOTGVXAUSA-N
XLogP1.22
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate 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

tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 177315861
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate
CID 139190272
tert-butyl (2R)-2-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 11284268
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
CID 53495893
CID 53495893
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 10046806) is tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is UNKLGJHRZBZBGP-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-21(2,3)29-19(26)15(13-14-9-6-5-7-10-14)22-17(24)16-11-8-12-23(16)18(25)20(27)28-4/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,22,24)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 404.46 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10046806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).