tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C21H29BrN2O4 — CID 70459339

IUPACtert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)[C@H](Br)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29BrN2O4/c1-14(23-18(25)16(22)13-15-9-6-5-7-10-15)19(26)24-12-8-11-17(24)20(27)28-21(2,3)4/h5-7,9-10,14,16-17H,8,11-13H2,1-4H3,(H,23,25)/t14-,16+,17-/m0/s1
InChIKeyQUDOUWIRNPWBEZ-UAGQMJEPSA-N
MW453.38 g/mol
LogP2.83
Rot. Bonds6

About tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 70459339) has the molecular formula C21H29BrN2O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID70459339
Molecular FormulaC21H29BrN2O4
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Nametert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)[C@H](Br)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29BrN2O4/c1-14(23-18(25)16(22)13-15-9-6-5-7-10-15)19(26)24-12-8-11-17(24)20(27)28-21(2,3)4/h5-7,9-10,14,16-17H,8,11-13H2,1-4H3,(H,23,25)/t14-,16+,17-/m0/s1
InChIKeyQUDOUWIRNPWBEZ-UAGQMJEPSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate 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

(2S)-2-[[(2S)-1-[(2S)-2-[(2-bromo-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 70437595
(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70561743
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 10501507
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 (2R)-1-[2-(carbamoylamino)propanoyl]pyrrolidine-2-carboxylate
CID 81002932
tert-butyl (2R)-1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 81002762
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619
[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate
CID 5492089
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 70459339) is tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is C[C@H](NC(=O)[C@H](Br)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QUDOUWIRNPWBEZ-UAGQMJEPSA-N. The full InChI is InChI=1S/C21H29BrN2O4/c1-14(23-18(25)16(22)13-15-9-6-5-7-10-15)19(26)24-12-8-11-17(24)20(27)28-21(2,3)4/h5-7,9-10,14,16-17H,8,11-13H2,1-4H3,(H,23,25)/t14-,16+,17-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70459339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).