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

C16H17N3O6S — CID 54558952

IUPAC(2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)c2ccccc2[N+](=O)[O-])[C@H]1C(=O)O
InChIInChI=1S/C16H17N3O6S/c1-15(2)10(12(21)22)18-13(23)16(3,14(18)26-15)17-11(20)8-6-4-5-7-9(8)19(24)25/h4-7,10,14H,1-3H3,(H,17,20)(H,21,22)/t10-,14+,16?/m0/s1
InChIKeyZPEABUICYWLFLA-RHKOVIJRSA-N
MW379.39 g/mol
LogP1.23
Rot. Bonds4

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

(2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54558952) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is (2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54558952
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name(2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)c2ccccc2[N+](=O)[O-])[C@H]1C(=O)O
InChIInChI=1S/C16H17N3O6S/c1-15(2)10(12(21)22)18-13(23)16(3,14(18)26-15)17-11(20)8-6-4-5-7-9(8)19(24)25/h4-7,10,14H,1-3H3,(H,17,20)(H,21,22)/t10-,14+,16?/m0/s1
InChIKeyZPEABUICYWLFLA-RHKOVIJRSA-N
XLogP1.23
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(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)-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
(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
(2S,5R)-6-acetyl-6-[(2-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54108982
(2S,5R)-6-[(2-amino-2-naphthalen-2-ylacetyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54318635
(2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602238
N-(1-adamantylcarbamothioyl)-2-nitrobenzamide
CID 4635342
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
benzene;2-nitrobenzoic acid
CID 19891435
2-nitro-N'-(4-oxo-4-phenylbut-2-en-2-yl)benzohydrazide
CID 4213770
sodium (2R,5R)-3,3,6-trimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate
CID 88794523

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (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) is (2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)c2ccccc2[N+](=O)[O-])[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZPEABUICYWLFLA-RHKOVIJRSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-15(2)10(12(21)22)18-13(23)16(3,14(18)26-15)17-11(20)8-6-4-5-7-9(8)19(24)25/h4-7,10,14H,1-3H3,(H,17,20)(H,21,22)/t10-,14+,16?/m0/s1.
What are the key properties of (2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54558952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).