[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

C22H27NO4S — CID 8550179

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)CSc1ccc(OC)cc1
InChIInChI=1S/C22H27NO4S/c1-5-15(2)19-8-6-7-9-20(19)23-22(25)16(3)27-21(24)14-28-18-12-10-17(26-4)11-13-18/h6-13,15-16H,5,14H2,1-4H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyAPDOJFMKHHJSAE-HOTGVXAUSA-N
MW401.53 g/mol
LogP4.87
Rot. Bonds9

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8550179) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8550179
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)CSc1ccc(OC)cc1
InChIInChI=1S/C22H27NO4S/c1-5-15(2)19-8-6-7-9-20(19)23-22(25)16(3)27-21(24)14-28-18-12-10-17(26-4)11-13-18/h6-13,15-16H,5,14H2,1-4H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyAPDOJFMKHHJSAE-HOTGVXAUSA-N
XLogP4.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 8905168
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549887
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907596
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 42975849
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794172
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999030
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999028

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8550179) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)CSc1ccc(OC)cc1.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is APDOJFMKHHJSAE-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-5-15(2)19-8-6-7-9-20(19)23-22(25)16(3)27-21(24)14-28-18-12-10-17(26-4)11-13-18/h6-13,15-16H,5,14H2,1-4H3,(H,23,25)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 401.53 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8550179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).