2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid

C22H29N3O8S — CID 175258577

IUPAC2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid
SMILESO=C(CCc1ccc(N2CC(O)NS2(O)O)c(O)c1)NCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C22H29N3O8S/c26-18-13-15(7-9-17(18)25-14-21(28)24-34(25,31)32)8-10-20(27)23-11-3-4-12-33-19-6-2-1-5-16(19)22(29)30/h1-2,5-7,9,13,21,24,26,28,31-32H,3-4,8,10-12,14H2,(H,23,27)(H,29,30)
InChIKeyKWIKHPCZPIOPCT-UHFFFAOYSA-N
MW495.55 g/mol
LogP2.31
Rot. Bonds11

About 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid

2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid (PubChem CID 175258577) has the molecular formula C22H29N3O8S and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid
PubChem CID175258577
Molecular FormulaC22H29N3O8S
Molecular Weight495.55 g/mol
Exact Mass495.17
IUPAC Name2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid
SMILESO=C(CCc1ccc(N2CC(O)NS2(O)O)c(O)c1)NCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C22H29N3O8S/c26-18-13-15(7-9-17(18)25-14-21(28)24-34(25,31)32)8-10-20(27)23-11-3-4-12-33-19-6-2-1-5-16(19)22(29)30/h1-2,5-7,9,13,21,24,26,28,31-32H,3-4,8,10-12,14H2,(H,23,27)(H,29,30)
InChIKeyKWIKHPCZPIOPCT-UHFFFAOYSA-N
XLogP2.31
TPSA171.82 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 52.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide
CID 174578487
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide
CID 91598053
3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide
CID 68554358
10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
CID 155518953
N-[4-(4-fluorophenoxy)butyl]-3-(4-fluorophenyl)propanamide
CID 134056622
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239086
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid?
The IUPAC name of 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid (CID 175258577) is 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid.
What is the SMILES notation for 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid?
The canonical SMILES for 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid is O=C(CCc1ccc(N2CC(O)NS2(O)O)c(O)c1)NCCCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid?
The InChIKey is KWIKHPCZPIOPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O8S/c26-18-13-15(7-9-17(18)25-14-21(28)24-34(25,31)32)8-10-20(27)23-11-3-4-12-33-19-6-2-1-5-16(19)22(29)30/h1-2,5-7,9,13,21,24,26,28,31-32H,3-4,8,10-12,14H2,(H,23,27)(H,29,30).
What are the key properties of 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid?
2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid has a molecular weight of 495.55 g/mol, XLogP of 2.31, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid is sourced from PubChem (CID 175258577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).