[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C21H22N2O4S — CID 7522936

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCCC[C@H](NC(=O)COC(=O)CSc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-2-8-16(15-9-4-3-5-10-15)22-19(24)13-26-20(25)14-28-21-23-17-11-6-7-12-18(17)27-21/h3-7,9-12,16H,2,8,13-14H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyIDENYGRAZMZLJW-INIZCTEOSA-N
MW398.48 g/mol
LogP4.12
Rot. Bonds9

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7522936) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7522936
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCCC[C@H](NC(=O)COC(=O)CSc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-2-8-16(15-9-4-3-5-10-15)22-19(24)13-26-20(25)14-28-21-23-17-11-6-7-12-18(17)27-21/h3-7,9-12,16H,2,8,13-14H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyIDENYGRAZMZLJW-INIZCTEOSA-N
XLogP4.12
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8551432
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 9484446
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7523022
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 30016511
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7898841
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836311
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836307
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7522936) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is CCC[C@H](NC(=O)COC(=O)CSc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is IDENYGRAZMZLJW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-2-8-16(15-9-4-3-5-10-15)22-19(24)13-26-20(25)14-28-21-23-17-11-6-7-12-18(17)27-21/h3-7,9-12,16H,2,8,13-14H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 398.48 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7522936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).