3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid

C31H35NO4S — CID 67485943

IUPAC3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid
SMILESCC(=O)c1cccc(-c2ccc(SCCCCCCCc3ccc(C(=O)NCCC(=O)O)cc3)cc2)c1
InChIInChI=1S/C31H35NO4S/c1-23(33)27-9-7-10-28(22-27)25-15-17-29(18-16-25)37-21-6-4-2-3-5-8-24-11-13-26(14-12-24)31(36)32-20-19-30(34)35/h7,9-18,22H,2-6,8,19-21H2,1H3,(H,32,36)(H,34,35)
InChIKeyJBVMMSCRFLHREQ-UHFFFAOYSA-N
MW517.69 g/mol
LogP7.05
Rot. Bonds15

About 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid

3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid (PubChem CID 67485943) has the molecular formula C31H35NO4S and a molecular weight of 517.69 g/mol. Its IUPAC name is 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid
PubChem CID67485943
Molecular FormulaC31H35NO4S
Molecular Weight517.69 g/mol
Exact Mass517.23
IUPAC Name3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid
SMILESCC(=O)c1cccc(-c2ccc(SCCCCCCCc3ccc(C(=O)NCCC(=O)O)cc3)cc2)c1
InChIInChI=1S/C31H35NO4S/c1-23(33)27-9-7-10-28(22-27)25-15-17-29(18-16-25)37-21-6-4-2-3-5-8-24-11-13-26(14-12-24)31(36)32-20-19-30(34)35/h7,9-18,22H,2-6,8,19-21H2,1H3,(H,32,36)(H,34,35)
InChIKeyJBVMMSCRFLHREQ-UHFFFAOYSA-N
XLogP7.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246
3-(3-acetylphenyl)-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 117084824
4-(3-acetylphenyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 118787053
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
1-[4-(4-acetylphenyl)phenyl]ethanone;4-(4-acetylphenyl)-N-(2-phenylethyl)benzamide
CID 91489702
3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485610
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
CID 134801377

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid (CID 67485943) is 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid is CC(=O)c1cccc(-c2ccc(SCCCCCCCc3ccc(C(=O)NCCC(=O)O)cc3)cc2)c1.
What is the InChIKey of 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid?
The InChIKey is JBVMMSCRFLHREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4S/c1-23(33)27-9-7-10-28(22-27)25-15-17-29(18-16-25)37-21-6-4-2-3-5-8-24-11-13-26(14-12-24)31(36)32-20-19-30(34)35/h7,9-18,22H,2-6,8,19-21H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid?
3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid has a molecular weight of 517.69 g/mol, XLogP of 7.05, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67485943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).