4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid

C22H25NO4S — CID 18984386

IUPAC4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cccc(CCCC(=O)O)c1
InChIInChI=1S/C22H25NO4S/c1-16(24)28-15-19(13-17-7-3-2-4-8-17)22(27)23-20-11-5-9-18(14-20)10-6-12-21(25)26/h2-5,7-9,11,14,19H,6,10,12-13,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyIKVCWIJOGFRRJG-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.17
Rot. Bonds10

About 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid

4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid (PubChem CID 18984386) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
PubChem CID18984386
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cccc(CCCC(=O)O)c1
InChIInChI=1S/C22H25NO4S/c1-16(24)28-15-19(13-17-7-3-2-4-8-17)22(27)23-20-11-5-9-18(14-20)10-6-12-21(25)26/h2-5,7-9,11,14,19H,6,10,12-13,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyIKVCWIJOGFRRJG-UHFFFAOYSA-N
XLogP4.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670240
4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120680
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid
CID 57225154
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
CID 15670291
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid
CID 15670286
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid (CID 18984386) is 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid is CC(=O)SCC(Cc1ccccc1)C(=O)Nc1cccc(CCCC(=O)O)c1.
What is the InChIKey of 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid?
The InChIKey is IKVCWIJOGFRRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16(24)28-15-19(13-17-7-3-2-4-8-17)22(27)23-20-11-5-9-18(14-20)10-6-12-21(25)26/h2-5,7-9,11,14,19H,6,10,12-13,15H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid?
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid has a molecular weight of 399.51 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 18984386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).