3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid

C30H36N2O7S — CID 22982355

IUPAC3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid
SMILESCc1ccc(OCCCNC(=O)c2cc(SCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C)c1
InChIInChI=1S/C30H36N2O7S/c1-18(2)17-39-30(37)32-23-8-5-7-21-27(23)25(40-14-11-26(33)34)16-22(28(21)35)29(36)31-12-6-13-38-24-10-9-19(3)15-20(24)4/h5,7-10,15-16,18,35H,6,11-14,17H2,1-4H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyVDXIHGGEINXVSX-UHFFFAOYSA-N
MW568.69 g/mol
LogP6.13
Rot. Bonds13

About 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid

3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid (PubChem CID 22982355) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid
PubChem CID22982355
Molecular FormulaC30H36N2O7S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC Name3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid
SMILESCc1ccc(OCCCNC(=O)c2cc(SCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C)c1
InChIInChI=1S/C30H36N2O7S/c1-18(2)17-39-30(37)32-23-8-5-7-21-27(23)25(40-14-11-26(33)34)16-22(28(21)35)29(36)31-12-6-13-38-24-10-9-19(3)15-20(24)4/h5,7-10,15-16,18,35H,6,11-14,17H2,1-4H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyVDXIHGGEINXVSX-UHFFFAOYSA-N
XLogP6.13
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid (CID 22982355) is 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid is Cc1ccc(OCCCNC(=O)c2cc(SCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C)c1.
What is the InChIKey of 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid?
The InChIKey is VDXIHGGEINXVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-18(2)17-39-30(37)32-23-8-5-7-21-27(23)25(40-14-11-26(33)34)16-22(28(21)35)29(36)31-12-6-13-38-24-10-9-19(3)15-20(24)4/h5,7-10,15-16,18,35H,6,11-14,17H2,1-4H3,(H,31,36)(H,32,37)(H,33,34).
What are the key properties of 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid?
3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid has a molecular weight of 568.69 g/mol, XLogP of 6.13, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 22982355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).