5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid

C17H23NO4S — CID 18984331

IUPAC5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NCCCCC(=O)O
InChIInChI=1S/C17H23NO4S/c1-13(19)23-12-15(11-14-7-3-2-4-8-14)17(22)18-10-6-5-9-16(20)21/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyUAOSAZMKYSWWOX-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.50
Rot. Bonds10

About 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid

5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 18984331) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
PubChem CID18984331
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NCCCCC(=O)O
InChIInChI=1S/C17H23NO4S/c1-13(19)23-12-15(11-14-7-3-2-4-8-14)17(22)18-10-6-5-9-16(20)21/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyUAOSAZMKYSWWOX-UHFFFAOYSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid
CID 15120760
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CID 169446407
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 103250470
8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid
CID 163684987
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid (CID 18984331) is 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid is CC(=O)SCC(Cc1ccccc1)C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid?
The InChIKey is UAOSAZMKYSWWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-13(19)23-12-15(11-14-7-3-2-4-8-14)17(22)18-10-6-5-9-16(20)21/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid?
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 337.44 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 18984331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).