tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate

C28H36N2O4S — CID 18609848

IUPACtert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CCCSC(=O)[C@@H](N)Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C28H36N2O4S/c1-28(2,3)34-26(32)24-15-9-16-30(24)17-10-18-35-27(33)23(29)19-21-13-7-8-14-22(21)25(31)20-11-5-4-6-12-20/h4-8,11-14,23-24H,9-10,15-19,29H2,1-3H3/t23-,24-/m0/s1
InChIKeyGXGFJEDNJREGBP-ZEQRLZLVSA-N
MW496.67 g/mol
LogP4.24
Rot. Bonds10

About tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate (PubChem CID 18609848) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate
PubChem CID18609848
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Nametert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CCCSC(=O)[C@@H](N)Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C28H36N2O4S/c1-28(2,3)34-26(32)24-15-9-16-30(24)17-10-18-35-27(33)23(29)19-21-13-7-8-14-22(21)25(31)20-11-5-4-6-12-20/h4-8,11-14,23-24H,9-10,15-19,29H2,1-3H3/t23-,24-/m0/s1
InChIKeyGXGFJEDNJREGBP-ZEQRLZLVSA-N
XLogP4.24
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate (CID 18609848) is tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1CCCSC(=O)[C@@H](N)Cc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate?
The InChIKey is GXGFJEDNJREGBP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-28(2,3)34-26(32)24-15-9-16-30(24)17-10-18-35-27(33)23(29)19-21-13-7-8-14-22(21)25(31)20-11-5-4-6-12-20/h4-8,11-14,23-24H,9-10,15-19,29H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate has a molecular weight of 496.67 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[3-[(2S)-2-amino-3-(2-benzoylphenyl)propanoyl]sulfanylpropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 18609848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).