1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazetidin-2-One

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another ring.

Monobactams

Organic compounds

Organoheterocyclic compounds

Lactams

Beta lactams

Calculated Property

kind Value Source
logP -1.5 ALOGPS
logS -2.4 ALOGPS
Water Solubility 1.63e+00 g/l ALOGPS
logP -5.5 ChemAxon
IUPAC Name (2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid ChemAxon
Traditional IUPAC Name (2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid ChemAxon
Molecular Weight 395.452 ChemAxon
Monoisotopic Weight 395.082091421 ChemAxon
SMILES C[S@](=O)C[C@H](N1[C@H](S)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O ChemAxon
Molecular Formula C13H21N3O7S2 ChemAxon
InChI InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7-,9-,11+,25-/m0/s1 ChemAxon
InChIKey InChIKey=UFLVUEXXBDLOEJ-NBHIPWOASA-N ChemAxon
Polar Surface Area (PSA) 167.1 ChemAxon
Refractivity 90 ChemAxon
Polarizability 37.89 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 1.85 ChemAxon
pKa (strongest basic) 9.49 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon