[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C18H23N5O5S — CID 41049758

IUPAC[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCC[C@H](C)N(C(=O)COC(=O)c1ccc(-n2cnnn2)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N5O5S/c1-3-13(2)23(16-8-9-29(26,27)11-16)17(24)10-28-18(25)14-4-6-15(7-5-14)22-12-19-20-21-22/h4-7,12-13,16H,3,8-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyLYNWVYCUPFWYQJ-XJKSGUPXSA-N
MW421.48 g/mol
LogP0.63
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 41049758) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID41049758
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCC[C@H](C)N(C(=O)COC(=O)c1ccc(-n2cnnn2)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N5O5S/c1-3-13(2)23(16-8-9-29(26,27)11-16)17(24)10-28-18(25)14-4-6-15(7-5-14)22-12-19-20-21-22/h4-7,12-13,16H,3,8-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyLYNWVYCUPFWYQJ-XJKSGUPXSA-N
XLogP0.63
TPSA124.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010468
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821098
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956527
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16521078
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870777
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290819
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485929
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508302

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 41049758) is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is CC[C@H](C)N(C(=O)COC(=O)c1ccc(-n2cnnn2)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is LYNWVYCUPFWYQJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-3-13(2)23(16-8-9-29(26,27)11-16)17(24)10-28-18(25)14-4-6-15(7-5-14)22-12-19-20-21-22/h4-7,12-13,16H,3,8-11H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 421.48 g/mol, XLogP of 0.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 41049758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).