2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid

C16H23NO5S2 — CID 15120760

IUPAC2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid
SMILESCC(=O)SCC(CCCc1ccccc1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H23NO5S2/c1-13(18)23-12-15(16(19)17-10-11-24(20,21)22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,17,19)(H,20,21,22)
InChIKeyXLLVRLOJFKHARD-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.91
Rot. Bonds10

About 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid

2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid (PubChem CID 15120760) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid
PubChem CID15120760
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid
SMILESCC(=O)SCC(CCCc1ccccc1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H23NO5S2/c1-13(18)23-12-15(16(19)17-10-11-24(20,21)22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,17,19)(H,20,21,22)
InChIKeyXLLVRLOJFKHARD-UHFFFAOYSA-N
XLogP1.91
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
(2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid
CID 139831324
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid
CID 142913661
2-[(2,2-diphenylacetyl)amino]ethanesulfonic acid
CID 7209593
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
S-(3-phenylpropyl) ethanethioate
CID 11008825
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
10-phenyldecane-1-sulfonic acid
CID 58984189
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid (CID 15120760) is 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid is CC(=O)SCC(CCCc1ccccc1)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid?
The InChIKey is XLLVRLOJFKHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-13(18)23-12-15(16(19)17-10-11-24(20,21)22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,17,19)(H,20,21,22).
What are the key properties of 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid?
2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid has a molecular weight of 373.50 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 15120760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).