nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H23N5O9S — CID 22791871

IUPACnitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1.O=[N+]([O-])O
InChIInChI=1S/C23H22N4O6S.HNO3/c1-13-12-34-22-18(25-20(28)17(24)15-5-3-2-4-6-15)21(29)26(22)19(13)23(30)33-11-14-7-9-16(10-8-14)27(31)32;2-1(3)4/h2-10,17-18,22H,11-12,24H2,1H3,(H,25,28);(H,2,3,4)/t17?,18?,22-;/m0./s1
InChIKeyUTQDMMVOQCSRHD-OUZLULMCSA-N
MW545.53 g/mol
LogP1.66
Rot. Bonds7

About nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22791871) has the molecular formula C23H23N5O9S and a molecular weight of 545.53 g/mol. Its IUPAC name is nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namenitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22791871
Molecular FormulaC23H23N5O9S
Molecular Weight545.53 g/mol
Exact Mass545.12
IUPAC Namenitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1.O=[N+]([O-])O
InChIInChI=1S/C23H22N4O6S.HNO3/c1-13-12-34-22-18(25-20(28)17(24)15-5-3-2-4-6-15)21(29)26(22)19(13)23(30)33-11-14-7-9-16(10-8-14)27(31)32;2-1(3)4/h2-10,17-18,22H,11-12,24H2,1H3,(H,25,28);(H,2,3,4)/t17?,18?,22-;/m0./s1
InChIKeyUTQDMMVOQCSRHD-OUZLULMCSA-N
XLogP1.66
TPSA208.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22791871) is nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1.O=[N+]([O-])O.
What is the InChIKey of nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UTQDMMVOQCSRHD-OUZLULMCSA-N. The full InChI is InChI=1S/C23H22N4O6S.HNO3/c1-13-12-34-22-18(25-20(28)17(24)15-5-3-2-4-6-15)21(29)26(22)19(13)23(30)33-11-14-7-9-16(10-8-14)27(31)32;2-1(3)4/h2-10,17-18,22H,11-12,24H2,1H3,(H,25,28);(H,2,3,4)/t17?,18?,22-;/m0./s1.
What are the key properties of nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 545.53 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nitric acid;(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22791871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).