[(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H18N4O7S — CID 66870952

IUPAC[(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C(NC(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H18N4O7S/c16-13(20)12(9-4-2-1-3-5-9)17-14(21)11-7-6-10-8-18(11)15(22)19(10)26-27(23,24)25/h1-5,10-12H,6-8H2,(H2,16,20)(H,17,21)(H,23,24,25)/t10-,11?,12?/m1/s1
InChIKeyJKMBHUXTLQNNTI-VOMCLLRMSA-N
MW398.40 g/mol
LogP-0.67
Rot. Bonds6

About [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 66870952) has the molecular formula C15H18N4O7S and a molecular weight of 398.40 g/mol. Its IUPAC name is [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID66870952
Molecular FormulaC15H18N4O7S
Molecular Weight398.40 g/mol
Exact Mass398.09
IUPAC Name[(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C(NC(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H18N4O7S/c16-13(20)12(9-4-2-1-3-5-9)17-14(21)11-7-6-10-8-18(11)15(22)19(10)26-27(23,24)25/h1-5,10-12H,6-8H2,(H2,16,20)(H,17,21)(H,23,24,25)/t10-,11?,12?/m1/s1
InChIKeyJKMBHUXTLQNNTI-VOMCLLRMSA-N
XLogP-0.67
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 66870952) is [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)C(NC(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is JKMBHUXTLQNNTI-VOMCLLRMSA-N. The full InChI is InChI=1S/C15H18N4O7S/c16-13(20)12(9-4-2-1-3-5-9)17-14(21)11-7-6-10-8-18(11)15(22)19(10)26-27(23,24)25/h1-5,10-12H,6-8H2,(H2,16,20)(H,17,21)(H,23,24,25)/t10-,11?,12?/m1/s1.
What are the key properties of [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 398.40 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 66870952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).