(2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H20N4O6S — CID 22802178

IUPAC(2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1onc(-c2ccccc2[N+](=O)[O-])c1N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H20N4O6S/c1-9-12(13(21-29-9)10-7-5-6-8-11(10)23(27)28)20-19(4)16(26)22-14(15(24)25)18(2,3)30-17(19)22/h5-8,14,17,20H,1-4H3,(H,24,25)/t14-,17+,19-/m0/s1
InChIKeyBWURFNXWOZDBBU-YJLNNSPDSA-N
MW432.46 g/mol
LogP2.88
Rot. Bonds5

About (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22802178) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22802178
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name(2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1onc(-c2ccccc2[N+](=O)[O-])c1N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H20N4O6S/c1-9-12(13(21-29-9)10-7-5-6-8-11(10)23(27)28)20-19(4)16(26)22-14(15(24)25)18(2,3)30-17(19)22/h5-8,14,17,20H,1-4H3,(H,24,25)/t14-,17+,19-/m0/s1
InChIKeyBWURFNXWOZDBBU-YJLNNSPDSA-N
XLogP2.88
TPSA138.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54558952
(2S,5R)-6-[[2-amino-2-(2-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54532137
(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602460
(2S,5R)-3,3,6-trimethyl-6-[[2-(4-nitrophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554375
CID 18531013
CID 18531013
butanedioic acid;(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 175016837
(2S,5R)-6-[[2-amino-2-(3-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54266521
sodium (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23667631
(2R,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093272
6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 3041
(2S,5R,6R)-6-benzoyl-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11132769
sodium;(2S,5S,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
CID 126968543

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22802178) is (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1onc(-c2ccccc2[N+](=O)[O-])c1N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BWURFNXWOZDBBU-YJLNNSPDSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-9-12(13(21-29-9)10-7-5-6-8-11(10)23(27)28)20-19(4)16(26)22-14(15(24)25)18(2,3)30-17(19)22/h5-8,14,17,20H,1-4H3,(H,24,25)/t14-,17+,19-/m0/s1.
What are the key properties of (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 432.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-3,3,6-trimethyl-6-[[5-methyl-3-(2-nitrophenyl)-1,2-oxazol-4-yl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22802178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).