2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid

C23H23NO6S — CID 118671111

IUPAC2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid
SMILESCCCCOC(=O)c1cc(CN(CC(=O)O)C(=O)c2cccc3cc(O)ccc23)cs1
InChIInChI=1S/C23H23NO6S/c1-2-3-9-30-23(29)20-10-15(14-31-20)12-24(13-21(26)27)22(28)19-6-4-5-16-11-17(25)7-8-18(16)19/h4-8,10-11,14,25H,2-3,9,12-13H2,1H3,(H,26,27)
InChIKeyGUQGSFYUNSJDBG-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.29
Rot. Bonds9

About 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid

2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid (PubChem CID 118671111) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid
PubChem CID118671111
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid
SMILESCCCCOC(=O)c1cc(CN(CC(=O)O)C(=O)c2cccc3cc(O)ccc23)cs1
InChIInChI=1S/C23H23NO6S/c1-2-3-9-30-23(29)20-10-15(14-31-20)12-24(13-21(26)27)22(28)19-6-4-5-16-11-17(25)7-8-18(16)19/h4-8,10-11,14,25H,2-3,9,12-13H2,1H3,(H,26,27)
InChIKeyGUQGSFYUNSJDBG-UHFFFAOYSA-N
XLogP4.29
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-hydroxythiophene-2-carboxylate
CID 172999954
2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid
CID 89451814
2-butoxycarbonylbenzoic acid;phenol
CID 159812371
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
pentyl 2-[methyl(naphthalene-1-carbonyl)amino]acetate
CID 91722124
1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate
CID 159838531
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid (CID 118671111) is 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid is CCCCOC(=O)c1cc(CN(CC(=O)O)C(=O)c2cccc3cc(O)ccc23)cs1.
What is the InChIKey of 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid?
The InChIKey is GUQGSFYUNSJDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-2-3-9-30-23(29)20-10-15(14-31-20)12-24(13-21(26)27)22(28)19-6-4-5-16-11-17(25)7-8-18(16)19/h4-8,10-11,14,25H,2-3,9,12-13H2,1H3,(H,26,27).
What are the key properties of 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid?
2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid has a molecular weight of 441.51 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 118671111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).