[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C22H26N2O4S — CID 9062276

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)N(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-15-9-11-17(12-10-15)13-23-21(26)16(2)28-22(27)18-7-5-6-8-19(18)29-14-20(25)24(3)4/h5-12,16H,13-14H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyLDKATHJWJBWFDC-INIZCTEOSA-N
MW414.53 g/mol
LogP3.04
Rot. Bonds8

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 9062276) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID9062276
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)N(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-15-9-11-17(12-10-15)13-23-21(26)16(2)28-22(27)18-7-5-6-8-19(18)29-14-20(25)24(3)4/h5-12,16H,13-14H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyLDKATHJWJBWFDC-INIZCTEOSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062257
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066841
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062254
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066726
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959463
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066775
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066757
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062231
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936072
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 40986718
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062263
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066760

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 9062276) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)N(C)C)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is LDKATHJWJBWFDC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-15-9-11-17(12-10-15)13-23-21(26)16(2)28-22(27)18-7-5-6-8-19(18)29-14-20(25)24(3)4/h5-12,16H,13-14H2,1-4H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 414.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 9062276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).