3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid

C22H25NO4S — CID 15670317

IUPAC3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid
SMILESCCCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C22H25NO4S/c1-3-7-20(24)28-14-18(12-16-8-5-4-6-9-16)21(25)23-19-11-15(2)10-17(13-19)22(26)27/h4-6,8-11,13,18H,3,7,12,14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyFDGYOQMNQBSPLD-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.55
Rot. Bonds9

About 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid

3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid (PubChem CID 15670317) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid
PubChem CID15670317
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid
SMILESCCCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C22H25NO4S/c1-3-7-20(24)28-14-18(12-16-8-5-4-6-9-16)21(25)23-19-11-15(2)10-17(13-19)22(26)27/h4-6,8-11,13,18H,3,7,12,14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyFDGYOQMNQBSPLD-UHFFFAOYSA-N
XLogP4.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.55
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

3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid
CID 15670286
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
CID 15670291
S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
CID 57174560
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670240
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide
CID 167593912
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
CID 170288135
5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol
CID 174750919
3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120680
5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
CID 65229252

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid?
The IUPAC name of 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid (CID 15670317) is 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid is CCCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid?
The InChIKey is FDGYOQMNQBSPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-7-20(24)28-14-18(12-16-8-5-4-6-9-16)21(25)23-19-11-15(2)10-17(13-19)22(26)27/h4-6,8-11,13,18H,3,7,12,14H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid?
3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid has a molecular weight of 399.51 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 15670317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).