(2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid

C18H29N5O9S — CID 118073813

IUPAC(2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CCCCN1C(=O)O
InChIInChI=1S/C18H29N5O9S/c1-17(2,3)18(8-4-5-9-22(18)16(27)28)14(25)20-19-13(24)12-7-6-11-10-21(12)15(26)23(11)32-33(29,30)31/h11-12H,4-10H2,1-3H3,(H,19,24)(H,20,25)(H,27,28)(H,29,30,31)/t11-,12+,18-/m1/s1
InChIKeyCVYUIEWSRDQKGO-FTLABTOESA-N
MW491.52 g/mol
LogP0.09
Rot. Bonds4

About (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 118073813) has the molecular formula C18H29N5O9S and a molecular weight of 491.52 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid
PubChem CID118073813
Molecular FormulaC18H29N5O9S
Molecular Weight491.52 g/mol
Exact Mass491.17
IUPAC Name(2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CCCCN1C(=O)O
InChIInChI=1S/C18H29N5O9S/c1-17(2,3)18(8-4-5-9-22(18)16(27)28)14(25)20-19-13(24)12-7-6-11-10-21(12)15(26)23(11)32-33(29,30)31/h11-12H,4-10H2,1-3H3,(H,19,24)(H,20,25)(H,27,28)(H,29,30,31)/t11-,12+,18-/m1/s1
InChIKeyCVYUIEWSRDQKGO-FTLABTOESA-N
XLogP0.09
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118073765
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(2R,5S)-2-[[(1,1-dioxothiane-4-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724636
tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 140674119
[2-[[(1-methylpyrrolidine-2-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221112
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
tert-butyl (3R)-3-[[[(2R,5S)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 71285542
[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724634
[(2R,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86694032
[(2S,5S)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71548282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid (CID 118073813) is (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid is CC(C)(C)[C@]1(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CCCCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is CVYUIEWSRDQKGO-FTLABTOESA-N. The full InChI is InChI=1S/C18H29N5O9S/c1-17(2,3)18(8-4-5-9-22(18)16(27)28)14(25)20-19-13(24)12-7-6-11-10-21(12)15(26)23(11)32-33(29,30)31/h11-12H,4-10H2,1-3H3,(H,19,24)(H,20,25)(H,27,28)(H,29,30,31)/t11-,12+,18-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 491.52 g/mol, XLogP of 0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118073813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).