[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C22H26N2O4S — CID 8555374

IUPAC[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCCCNC(=O)[C@@H](C)OC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-13-23-21(26)16(3)28-22(27)18-7-5-6-8-19(18)29-14-20(25)24-17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyGUKREPVIVMMPMO-MRXNPFEDSA-N
MW414.53 g/mol
LogP3.80
Rot. Bonds9

About [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 8555374) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID8555374
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCCCNC(=O)[C@@H](C)OC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-13-23-21(26)16(3)28-22(27)18-7-5-6-8-19(18)29-14-20(25)24-17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyGUKREPVIVMMPMO-MRXNPFEDSA-N
XLogP3.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55420905
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42973205
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
CID 8555349
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8001329
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658426
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062276
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255
N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 120651172
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 8555374) is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is CCCNC(=O)[C@@H](C)OC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is GUKREPVIVMMPMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-13-23-21(26)16(3)28-22(27)18-7-5-6-8-19(18)29-14-20(25)24-17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H,23,26)(H,24,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 414.53 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 8555374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).