[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate

C21H26N2O5S — CID 8970855

IUPAC[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(S(N)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-4-14(2)19(16-9-6-5-7-10-16)21(25)28-15(3)20(24)23-17-11-8-12-18(13-17)29(22,26)27/h5-15,19H,4H2,1-3H3,(H,23,24)(H2,22,26,27)/t14-,15+,19+/m1/s1
InChIKeyDKPVSPIJXRXUBZ-VCBZYWHSSA-N
MW418.52 g/mol
LogP3.03
Rot. Bonds8

About [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate

[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate (PubChem CID 8970855) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
PubChem CID8970855
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(S(N)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-4-14(2)19(16-9-6-5-7-10-16)21(25)28-15(3)20(24)23-17-11-8-12-18(13-17)29(22,26)27/h5-15,19H,4H2,1-3H3,(H,23,24)(H2,22,26,27)/t14-,15+,19+/m1/s1
InChIKeyDKPVSPIJXRXUBZ-VCBZYWHSSA-N
XLogP3.03
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate with MolForge

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772708
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 8758830
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 46622818
(2S)-2-[[(1R)-1-phenylethyl]amino]-N-(3-sulfamoylphenyl)propanamide
CID 41074647
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772782
3-chloro-2-methyl-N-(3-sulfamoylphenyl)propanamide
CID 55110486
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 55422375
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 46629383
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8970674
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449590
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999499

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
The IUPAC name of [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate (CID 8970855) is [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate is CC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(S(N)(=O)=O)c1)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
The InChIKey is DKPVSPIJXRXUBZ-VCBZYWHSSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-14(2)19(16-9-6-5-7-10-16)21(25)28-15(3)20(24)23-17-11-8-12-18(13-17)29(22,26)27/h5-15,19H,4H2,1-3H3,(H,23,24)(H2,22,26,27)/t14-,15+,19+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate has a molecular weight of 418.52 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 8970855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).