[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate

C21H32N2O4S — CID 4667775

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(C)CCC
InChIInChI=1S/C21H32N2O4S/c1-5-9-15(3)22-19(24)13-27-21(26)17-11-7-8-12-18(17)28-14-20(25)23-16(4)10-6-2/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyXCBLYTMGZMPOQR-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.55
Rot. Bonds12

About [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate

[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 4667775) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID4667775
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(C)CCC
InChIInChI=1S/C21H32N2O4S/c1-5-9-15(3)22-19(24)13-27-21(26)17-11-7-8-12-18(17)28-14-20(25)23-16(4)10-6-2/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyXCBLYTMGZMPOQR-UHFFFAOYSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-({[(2-Methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2446596
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylsulfanylbenzoate
CID 8934192
methyl 2-[(S)-[(2S)-morpholin-2-yl]-phenylmethyl]sulfanylbenzoate
CID 44457050
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2106103
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2363938
[2-(Ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate
CID 2999311
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 3650132
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4291089
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 9110586

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate (CID 4667775) is [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate is CCCC(C)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(C)CCC.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is XCBLYTMGZMPOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-5-9-15(3)22-19(24)13-27-21(26)17-11-7-8-12-18(17)28-14-20(25)23-16(4)10-6-2/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 408.56 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 4667775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).