7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid

C23H29NO3S2 — CID 166768173

IUPAC7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid
SMILESCCCCNC(=O)CCC(CCC(=O)O)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H29NO3S2/c1-2-3-18-24-21(25)14-16-23(17-15-22(26)27,28-19-10-6-4-7-11-19)29-20-12-8-5-9-13-20/h4-13H,2-3,14-18H2,1H3,(H,24,25)(H,26,27)
InChIKeyKBBGHJXVMPZDJT-UHFFFAOYSA-N
MW431.62 g/mol
LogP5.83
Rot. Bonds13

About 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid

7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid (PubChem CID 166768173) has the molecular formula C23H29NO3S2 and a molecular weight of 431.62 g/mol. Its IUPAC name is 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid.

Molecular Properties

Compound Name7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid
PubChem CID166768173
Molecular FormulaC23H29NO3S2
Molecular Weight431.62 g/mol
Exact Mass431.16
IUPAC Name7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid
SMILESCCCCNC(=O)CCC(CCC(=O)O)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H29NO3S2/c1-2-3-18-24-21(25)14-16-23(17-15-22(26)27,28-19-10-6-4-7-11-19)29-20-12-8-5-9-13-20/h4-13H,2-3,14-18H2,1H3,(H,24,25)(H,26,27)
InChIKeyKBBGHJXVMPZDJT-UHFFFAOYSA-N
XLogP5.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium
CID 71532363
7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid
CID 138548628
S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate
CID 177091785
6-(butylamino)-6-oxohexanoic acid
CID 43529485
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
CID 90393243
N-butyl-4-methyl-4-(methyldisulfanyl)pentanamide
CID 89336031
3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
CID 170549124
N-(3-anilinopropyl)nonanamide
CID 56586452
N-butyl-4-(2-fluorophenyl)-4-oxobutanamide
CID 110406683
N-butyl-3-(3-phenylpropylamino)propanamide
CID 109012240

Frequently Asked Questions

What is the IUPAC name of 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid?
The IUPAC name of 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid (CID 166768173) is 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid.
What is the SMILES notation for 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid?
The canonical SMILES for 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid is CCCCNC(=O)CCC(CCC(=O)O)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid?
The InChIKey is KBBGHJXVMPZDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S2/c1-2-3-18-24-21(25)14-16-23(17-15-22(26)27,28-19-10-6-4-7-11-19)29-20-12-8-5-9-13-20/h4-13H,2-3,14-18H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid?
7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid has a molecular weight of 431.62 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid is sourced from PubChem (CID 166768173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).