3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid

C34H45NO5S — CID 14573719

IUPAC3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(SCCC(=O)O)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C34H45NO5S/c1-7-33(3,4)23-15-16-28(27(21-23)34(5,6)8-2)40-19-12-11-18-35-32(39)26-22-29(41-20-17-30(36)37)24-13-9-10-14-25(24)31(26)38/h9-10,13-16,21-22,38H,7-8,11-12,17-20H2,1-6H3,(H,35,39)(H,36,37)
InChIKeyHBJKLBVNFMJRCH-UHFFFAOYSA-N
MW579.80 g/mol
LogP8.08
Rot. Bonds15

About 3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid

3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid (PubChem CID 14573719) has the molecular formula C34H45NO5S and a molecular weight of 579.80 g/mol. Its IUPAC name is 3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid
PubChem CID14573719
Molecular FormulaC34H45NO5S
Molecular Weight579.80 g/mol
Exact Mass579.30
IUPAC Name3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(SCCC(=O)O)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C34H45NO5S/c1-7-33(3,4)23-15-16-28(27(21-23)34(5,6)8-2)40-19-12-11-18-35-32(39)26-22-29(41-20-17-30(36)37)24-13-9-10-14-25(24)31(26)38/h9-10,13-16,21-22,38H,7-8,11-12,17-20H2,1-6H3,(H,35,39)(H,36,37)
InChIKeyHBJKLBVNFMJRCH-UHFFFAOYSA-N
XLogP8.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.80
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid (CID 14573719) is 3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(SCCC(=O)O)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of 3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?
The InChIKey is HBJKLBVNFMJRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO5S/c1-7-33(3,4)23-15-16-28(27(21-23)34(5,6)8-2)40-19-12-11-18-35-32(39)26-22-29(41-20-17-30(36)37)24-13-9-10-14-25(24)31(26)38/h9-10,13-16,21-22,38H,7-8,11-12,17-20H2,1-6H3,(H,35,39)(H,36,37).
What are the key properties of 3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?
3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid has a molecular weight of 579.80 g/mol, XLogP of 8.08, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 14573719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).