3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid

C30H29NO7S — CID 154584186

IUPAC3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(CC(=O)O)c3ccccc3)c3ccccc23)c(C)c1
InChIInChI=1S/C30H29NO7S/c1-19-15-20(2)30(21(3)16-19)39(36,37)31(18-29(34)35)25-13-14-26(24-12-8-7-11-23(24)25)38-27(17-28(32)33)22-9-5-4-6-10-22/h4-16,27H,17-18H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyDPCJVXCKIOCDNF-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.64
Rot. Bonds10

About 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid

3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid (PubChem CID 154584186) has the molecular formula C30H29NO7S and a molecular weight of 547.63 g/mol. Its IUPAC name is 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid
PubChem CID154584186
Molecular FormulaC30H29NO7S
Molecular Weight547.63 g/mol
Exact Mass547.17
IUPAC Name3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(CC(=O)O)c3ccccc3)c3ccccc23)c(C)c1
InChIInChI=1S/C30H29NO7S/c1-19-15-20(2)30(21(3)16-19)39(36,37)31(18-29(34)35)25-13-14-26(24-12-8-7-11-23(24)25)38-27(17-28(32)33)22-9-5-4-6-10-22/h4-16,27H,17-18H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyDPCJVXCKIOCDNF-UHFFFAOYSA-N
XLogP5.64
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid (CID 154584186) is 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(CC(=O)O)c3ccccc3)c3ccccc23)c(C)c1.
What is the InChIKey of 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid?
The InChIKey is DPCJVXCKIOCDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO7S/c1-19-15-20(2)30(21(3)16-19)39(36,37)31(18-29(34)35)25-13-14-26(24-12-8-7-11-23(24)25)38-27(17-28(32)33)22-9-5-4-6-10-22/h4-16,27H,17-18H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid?
3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid has a molecular weight of 547.63 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 154584186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).