1-(4-Tert-Butylcarbamoyl-Piperazine-1-Carbonyl)-3-(3-Guanidino-Propyl)-4-Oxo-Azetidine-2-Carboxylic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.

N-carbamoyl-alpha amino acids

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP -0.83 ALOGPS
logS -3.2 ALOGPS
Water Solubility 2.78e-01 g/l ALOGPS
logP -3.5 ChemAxon
IUPAC Name (2R,3R)-2-{[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]amino}-6-carbamimidamido-3-formylhexanoic acid ChemAxon
Traditional IUPAC Name (2R,3R)-2-[4-(tert-butylcarbamoyl)piperazine-1-carbonylamino]-6-carbamimidamido-3-formylhexanoic acid ChemAxon
Molecular Weight 427.4985 ChemAxon
Monoisotopic Weight 427.254317201 ChemAxon
SMILES CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@H]([C@@H](CCCNC(N)=N)C=O)C(O)=O ChemAxon
Molecular Formula C18H33N7O5 ChemAxon
InChI InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13+/m0/s1 ChemAxon
InChIKey InChIKey=BVNQCAHTTOIOEK-QWHCGFSZSA-N ChemAxon
Polar Surface Area (PSA) 180.95 ChemAxon
Refractivity 119.3 ChemAxon
Polarizability 45.39 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 6 ChemAxon
pKa (strongest acidic) 3.43 ChemAxon
pKa (strongest basic) 12.04 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Trypsin-1 : in Human