acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H22N2O7S — CID 70568210

IUPACacetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OCOC(=O)[C@@H]1N2C(=O)C(NC(=O)OCc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C19H22N2O7S/c1-11(22)27-10-28-17(24)14-19(2,3)29-16-13(15(23)21(14)16)20-18(25)26-9-12-7-5-4-6-8-12/h4-8,13-14,16H,9-10H2,1-3H3,(H,20,25)/t13?,14-,16+/m0/s1
InChIKeyYWAHMXPKWVXRCN-JGKCFBKVSA-N
MW422.46 g/mol
LogP1.41
Rot. Bonds6

About acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70568210) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70568210
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Nameacetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OCOC(=O)[C@@H]1N2C(=O)C(NC(=O)OCc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C19H22N2O7S/c1-11(22)27-10-28-17(24)14-19(2,3)29-16-13(15(23)21(14)16)20-18(25)26-9-12-7-5-4-6-8-12/h4-8,13-14,16H,9-10H2,1-3H3,(H,20,25)/t13?,14-,16+/m0/s1
InChIKeyYWAHMXPKWVXRCN-JGKCFBKVSA-N
XLogP1.41
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635253
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 58877506
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70501588
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 160871863
benzyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
CID 70464138
chloromethyl (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70532343

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70568210) is acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OCOC(=O)[C@@H]1N2C(=O)C(NC(=O)OCc3ccccc3)[C@H]2SC1(C)C.
What is the InChIKey of acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YWAHMXPKWVXRCN-JGKCFBKVSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-11(22)27-10-28-17(24)14-19(2,3)29-16-13(15(23)21(14)16)20-18(25)26-9-12-7-5-4-6-8-12/h4-8,13-14,16H,9-10H2,1-3H3,(H,20,25)/t13?,14-,16+/m0/s1.
What are the key properties of acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70568210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).