2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid

C33H33NO5S — CID 22120800

IUPAC2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid
SMILESO=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccc(OCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H33NO5S/c35-32(36)21-34(33(37)28(24-40)14-11-25-7-3-1-4-8-25)29-15-19-31(20-16-29)39-23-27-12-17-30(18-13-27)38-22-26-9-5-2-6-10-26/h1-10,12-13,15-20,28,40H,11,14,21-24H2,(H,35,36)
InChIKeyFQVNJLGWZTWECF-UHFFFAOYSA-N
MW555.70 g/mol
LogP6.44
Rot. Bonds14

About 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid

2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid (PubChem CID 22120800) has the molecular formula C33H33NO5S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid
PubChem CID22120800
Molecular FormulaC33H33NO5S
Molecular Weight555.70 g/mol
Exact Mass555.21
IUPAC Name2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid
SMILESO=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccc(OCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H33NO5S/c35-32(36)21-34(33(37)28(24-40)14-11-25-7-3-1-4-8-25)29-15-19-31(20-16-29)39-23-27-12-17-30(18-13-27)38-22-26-9-5-2-6-10-26/h1-10,12-13,15-20,28,40H,11,14,21-24H2,(H,35,36)
InChIKeyFQVNJLGWZTWECF-UHFFFAOYSA-N
XLogP6.44
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid
CID 22120776
2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid
CID 22120802
methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate
CID 20638536
3-hydroxy-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 11381046
2-(4-phenylmethoxy-N-[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]anilino)acetic acid
CID 66912772
methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate
CID 22120869
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881
(E)-5-phenyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pent-4-enoic acid
CID 68653712
1-ethyl-1-(4-phenylmethoxyphenyl)urea
CID 67835509
N,N-dimethyl-4-(4-phenylmethoxyphenyl)butan-2-amine
CID 19885180
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid?
The IUPAC name of 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid (CID 22120800) is 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid?
The canonical SMILES for 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid is O=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccc(OCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid?
The InChIKey is FQVNJLGWZTWECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO5S/c35-32(36)21-34(33(37)28(24-40)14-11-25-7-3-1-4-8-25)29-15-19-31(20-16-29)39-23-27-12-17-30(18-13-27)38-22-26-9-5-2-6-10-26/h1-10,12-13,15-20,28,40H,11,14,21-24H2,(H,35,36).
What are the key properties of 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid?
2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid has a molecular weight of 555.70 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid is sourced from PubChem (CID 22120800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).