[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate

C18H22N2O5S2 — CID 7977405

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C18H22N2O5S2/c1-12(2)16(20-27(23,24)15-10-7-11-26-15)18(22)25-13(3)17(21)19-14-8-5-4-6-9-14/h4-13,16,20H,1-3H3,(H,19,21)/t13-,16+/m0/s1
InChIKeyVAKZNSCNIVFGDE-XJKSGUPXSA-N
MW410.52 g/mol
LogP2.62
Rot. Bonds8

About [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate

[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate (PubChem CID 7977405) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
PubChem CID7977405
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C18H22N2O5S2/c1-12(2)16(20-27(23,24)15-10-7-11-26-15)18(22)25-13(3)17(21)19-14-8-5-4-6-9-14/h4-13,16,20H,1-3H3,(H,19,21)/t13-,16+/m0/s1
InChIKeyVAKZNSCNIVFGDE-XJKSGUPXSA-N
XLogP2.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate with MolForge

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701
N-(4-fluorophenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965305
(2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41228343
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022
N-benzhydryl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999909
1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499804
N-(3-ethylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999915
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
(2R)-N-(3-fluoro-4-methylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 40644975
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320597

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate (CID 7977405) is [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate is CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate?
The InChIKey is VAKZNSCNIVFGDE-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-12(2)16(20-27(23,24)15-10-7-11-26-15)18(22)25-13(3)17(21)19-14-8-5-4-6-9-14/h4-13,16,20H,1-3H3,(H,19,21)/t13-,16+/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate?
[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate has a molecular weight of 410.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate is sourced from PubChem (CID 7977405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).