1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H30N2O10S — CID 70569775

IUPAC1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)C(NC(=O)OCc3ccccc3)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C23H30N2O10S/c1-5-6-12-32-22(29)35-14(2)34-20(27)17-23(3,4)36(30,31)19-16(18(26)25(17)19)24-21(28)33-13-15-10-8-7-9-11-15/h7-11,14,16-17,19H,5-6,12-13H2,1-4H3,(H,24,28)/t14?,16?,17-,19+/m0/s1
InChIKeyAJBZCILEOJRDAN-HJRFIPHPSA-N
MW526.56 g/mol
LogP1.87
Rot. Bonds9

About 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70569775) has the molecular formula C23H30N2O10S and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70569775
Molecular FormulaC23H30N2O10S
Molecular Weight526.56 g/mol
Exact Mass526.16
IUPAC Name1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)C(NC(=O)OCc3ccccc3)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C23H30N2O10S/c1-5-6-12-32-22(29)35-14(2)34-20(27)17-23(3,4)36(30,31)19-16(18(26)25(17)19)24-21(28)33-13-15-10-8-7-9-11-15/h7-11,14,16-17,19H,5-6,12-13H2,1-4H3,(H,24,28)/t14?,16?,17-,19+/m0/s1
InChIKeyAJBZCILEOJRDAN-HJRFIPHPSA-N
XLogP1.87
TPSA154.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566196
benzyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566073
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464246
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylaminomethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13270147
benzyl (2S,5R,6R)-3,3,6-trimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70512655
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469221
[(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13338357
benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750
(2S,5S,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6562501
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23684645
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034

Frequently Asked Questions

What is the IUPAC name of 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70569775) is 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)C(NC(=O)OCc3ccccc3)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AJBZCILEOJRDAN-HJRFIPHPSA-N. The full InChI is InChI=1S/C23H30N2O10S/c1-5-6-12-32-22(29)35-14(2)34-20(27)17-23(3,4)36(30,31)19-16(18(26)25(17)19)24-21(28)33-13-15-10-8-7-9-11-15/h7-11,14,16-17,19H,5-6,12-13H2,1-4H3,(H,24,28)/t14?,16?,17-,19+/m0/s1.
What are the key properties of 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 526.56 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70569775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).