benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C20H23IN2O5S — CID 54523418

IUPACbenzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCCCC(O)C1=CS[C@H]2C(NC(=O)CI)C(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23IN2O5S/c1-2-6-14(24)13-11-29-19-16(22-15(25)9-21)18(26)23(19)17(13)20(27)28-10-12-7-4-3-5-8-12/h3-5,7-8,11,14,16-17,19,24H,2,6,9-10H2,1H3,(H,22,25)/t14?,16?,17?,19-/m0/s1
InChIKeyYRLDYXLMDJDXRY-XSVWMXEQSA-N
MW530.38 g/mol
LogP1.98
Rot. Bonds8

About benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 54523418) has the molecular formula C20H23IN2O5S and a molecular weight of 530.38 g/mol. Its IUPAC name is benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID54523418
Molecular FormulaC20H23IN2O5S
Molecular Weight530.38 g/mol
Exact Mass530.04
IUPAC Namebenzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCCCC(O)C1=CS[C@H]2C(NC(=O)CI)C(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23IN2O5S/c1-2-6-14(24)13-11-29-19-16(22-15(25)9-21)18(26)23(19)17(13)20(27)28-10-12-7-4-3-5-8-12/h3-5,7-8,11,14,16-17,19,24H,2,6,9-10H2,1H3,(H,22,25)/t14?,16?,17?,19-/m0/s1
InChIKeyYRLDYXLMDJDXRY-XSVWMXEQSA-N
XLogP1.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798001
(4-methoxyphenyl)methyl (6S)-7-benzamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22796440
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 57220147
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346
(4-nitrophenyl)methyl (6S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-(propanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798034
(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
tert-butyl (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10895579

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 54523418) is benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CCCC(O)C1=CS[C@H]2C(NC(=O)CI)C(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is YRLDYXLMDJDXRY-XSVWMXEQSA-N. The full InChI is InChI=1S/C20H23IN2O5S/c1-2-6-14(24)13-11-29-19-16(22-15(25)9-21)18(26)23(19)17(13)20(27)28-10-12-7-4-3-5-8-12/h3-5,7-8,11,14,16-17,19,24H,2,6,9-10H2,1H3,(H,22,25)/t14?,16?,17?,19-/m0/s1.
What are the key properties of benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 530.38 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-3-(1-hydroxybutyl)-7-[(2-iodoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 54523418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).