[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

C21H25NO3S — CID 8507772

IUPAC[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(SC)cc1
InChIInChI=1S/C21H25NO3S/c1-5-14(2)18-8-6-7-9-19(18)22-20(23)15(3)25-21(24)16-10-12-17(26-4)13-11-16/h6-15H,5H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
InChIKeySNXMVTPGCOOWNQ-CABCVRRESA-N
MW371.50 g/mol
LogP5.11
Rot. Bonds7

About [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8507772) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8507772
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(SC)cc1
InChIInChI=1S/C21H25NO3S/c1-5-14(2)18-8-6-7-9-19(18)22-20(23)15(3)25-21(24)16-10-12-17(26-4)13-11-16/h6-15H,5H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
InChIKeySNXMVTPGCOOWNQ-CABCVRRESA-N
XLogP5.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate with MolForge

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Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7209466
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210480
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 46625852
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612372
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678417
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678747
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678741

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (CID 8507772) is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(SC)cc1.
What is the InChIKey of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is SNXMVTPGCOOWNQ-CABCVRRESA-N. The full InChI is InChI=1S/C21H25NO3S/c1-5-14(2)18-8-6-7-9-19(18)22-20(23)15(3)25-21(24)16-10-12-17(26-4)13-11-16/h6-15H,5H2,1-4H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 371.50 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).