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

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

[(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 42052051) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is [(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name	[(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID	42052051
Molecular Formula	C21H27N3O7S
Molecular Weight	465.53 g/mol
Exact Mass	465.16
IUPAC Name	[(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	CCOC(=O)O[C@H](C)OC(=O)[C@H]1N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1(C)C
InChI	InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11-,13+,14+,15-,18+/m1/s1
InChIKey	PFOLLRNADZZWEX-PBCCLZPWSA-N
XLogP	1.30
TPSA	137.26 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of [(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 42052051) is [(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for [(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for [(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=O)O[C@H](C)OC(=O)[C@H]1N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1(C)C.

What is the InChIKey of [(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is PFOLLRNADZZWEX-PBCCLZPWSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11-,13+,14+,15-,18+/m1/s1.

What are the key properties of [(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

[(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 42052051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).