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

C17H20N2O6S — CID 70575805

IUPAC(2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@@]1(C(=O)O)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C17H20N2O6S/c1-16(2)17(15(22)23,19-11(20)8-12(19)26-16)18-14(21)13-9(24-3)6-5-7-10(13)25-4/h5-7,12H,8H2,1-4H3,(H,18,21)(H,22,23)/t12-,17+/m1/s1
InChIKeyMJBJRPOSODGJIB-PXAZEXFGSA-N
MW380.42 g/mol
LogP1.30
Rot. Bonds5

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

(2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70575805) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is (2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70575805
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name(2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@@]1(C(=O)O)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C17H20N2O6S/c1-16(2)17(15(22)23,19-11(20)8-12(19)26-16)18-14(21)13-9(24-3)6-5-7-10(13)25-4/h5-7,12H,8H2,1-4H3,(H,18,21)(H,22,23)/t12-,17+/m1/s1
InChIKeyMJBJRPOSODGJIB-PXAZEXFGSA-N
XLogP1.30
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70575805) is (2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1cccc(OC)c1C(=O)N[C@@]1(C(=O)O)N2C(=O)C[C@H]2SC1(C)C.
What is the InChIKey of (2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MJBJRPOSODGJIB-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-16(2)17(15(22)23,19-11(20)8-12(19)26-16)18-14(21)13-9(24-3)6-5-7-10(13)25-4/h5-7,12H,8H2,1-4H3,(H,18,21)(H,22,23)/t12-,17+/m1/s1.
What are the key properties of (2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70575805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).