(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

C20H27N3O6 — CID 134363341

IUPAC(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC[C@@H]1C[C@@H]2CN(C(=O)N2OCc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C20H27N3O6/c1-20(2,3)29-18(26)21-10-14-9-15-11-22(16(14)17(24)25)19(27)23(15)28-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,21,26)(H,24,25)/t14-,15+,16-/m0/s1
InChIKeyROECNDDXRMSGLD-XHSDSOJGSA-N
MW405.45 g/mol
LogP2.22
Rot. Bonds6

About (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 134363341) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID134363341
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC[C@@H]1C[C@@H]2CN(C(=O)N2OCc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C20H27N3O6/c1-20(2,3)29-18(26)21-10-14-9-15-11-22(16(14)17(24)25)19(27)23(15)28-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,21,26)(H,24,25)/t14-,15+,16-/m0/s1
InChIKeyROECNDDXRMSGLD-XHSDSOJGSA-N
XLogP2.22
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid 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 N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate
CID 159757493
methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 140855268
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate
CID 86701398
tert-butyl (2R,4R)-4-methyl-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]pyrrolidine-1-carboxylate
CID 157255105
tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate
CID 123277360
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate
CID 137031767
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
tert-butyl N-[2-hydroxy-1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 123588548
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 134363341) is (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]2CN(C(=O)N2OCc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is ROECNDDXRMSGLD-XHSDSOJGSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-20(2,3)29-18(26)21-10-14-9-15-11-22(16(14)17(24)25)19(27)23(15)28-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,21,26)(H,24,25)/t14-,15+,16-/m0/s1.
What are the key properties of (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 134363341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).