(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

C17H19N3O6S — CID 54554375

IUPAC(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
SMILESCC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)O
InChIInChI=1S/C17H19N3O6S/c1-16(2)12(13(22)23)19-14(24)17(3,15(19)27-16)18-11(21)8-9-4-6-10(7-5-9)20(25)26/h4-7,12,15H,8H2,1-3H3,(H,18,21)(H,22,23)/t12-,15+,17?/m0/s1
InChIKeyZMCZSCYPOSWMOM-AJAMINHISA-N
MW393.42 g/mol
LogP1.16
Rot. Bonds5

About (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

(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 (PubChem CID 54554375) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54554375
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name(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
SMILESCC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)O
InChIInChI=1S/C17H19N3O6S/c1-16(2)12(13(22)23)19-14(24)17(3,15(19)27-16)18-11(21)8-9-4-6-10(7-5-9)20(25)26/h4-7,12,15H,8H2,1-3H3,(H,18,21)(H,22,23)/t12-,15+,17?/m0/s1
InChIKeyZMCZSCYPOSWMOM-AJAMINHISA-N
XLogP1.16
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.16
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,6S)-6-[[2-[4-(aminomethoxy)phenyl]acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602277
(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-(3-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54266521
(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,6S)-6-[[2,6-di(propan-2-yl)benzoyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602924
(2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554279
CID 6331714
CID 6331714
(2S,5R,6R)-3,3-dimethyl-6-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54191336
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
(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54437898
(2S,5R,6S)-6-(butylamino)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88833052
(2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57059021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is ZMCZSCYPOSWMOM-AJAMINHISA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-16(2)12(13(22)23)19-14(24)17(3,15(19)27-16)18-11(21)8-9-4-6-10(7-5-9)20(25)26/h4-7,12,15H,8H2,1-3H3,(H,18,21)(H,22,23)/t12-,15+,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.42 g/mol, XLogP of 1.16, 5 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-(4-nitrophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54554375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).