2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid

C26H27NO4S — CID 139878647

IUPAC2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)c1cccc(OCc2ccccc2)c1)C(CS)CCc1ccccc1
InChIInChI=1S/C26H27NO4S/c28-25(22(18-32)15-14-19-8-3-1-4-9-19)27-24(26(29)30)21-12-7-13-23(16-21)31-17-20-10-5-2-6-11-20/h1-13,16,22,24,32H,14-15,17-18H2,(H,27,28)(H,29,30)
InChIKeyBWUOFABPUHUDNZ-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.69
Rot. Bonds11

About 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid

2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid (PubChem CID 139878647) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid
PubChem CID139878647
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)c1cccc(OCc2ccccc2)c1)C(CS)CCc1ccccc1
InChIInChI=1S/C26H27NO4S/c28-25(22(18-32)15-14-19-8-3-1-4-9-19)27-24(26(29)30)21-12-7-13-23(16-21)31-17-20-10-5-2-6-11-20/h1-13,16,22,24,32H,14-15,17-18H2,(H,27,28)(H,29,30)
InChIKeyBWUOFABPUHUDNZ-UHFFFAOYSA-N
XLogP4.69
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
3-phenylmethoxy-N-[(1S)-1-phenylpropyl]benzamide
CID 93234582
(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87800110
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid
CID 22120800
1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011906
2-[(3-phenylmethoxyphenyl)methyl]pentanoic acid
CID 84752879
(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enoic acid
CID 71623405
(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
(1R)-1-(3-phenylmethoxyphenyl)propane-1,3-diamine
CID 171211251

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid?
The IUPAC name of 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid (CID 139878647) is 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid?
The canonical SMILES for 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid is O=C(NC(C(=O)O)c1cccc(OCc2ccccc2)c1)C(CS)CCc1ccccc1.
What is the InChIKey of 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid?
The InChIKey is BWUOFABPUHUDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c28-25(22(18-32)15-14-19-8-3-1-4-9-19)27-24(26(29)30)21-12-7-13-23(16-21)31-17-20-10-5-2-6-11-20/h1-13,16,22,24,32H,14-15,17-18H2,(H,27,28)(H,29,30).
What are the key properties of 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid?
2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid has a molecular weight of 449.57 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid is sourced from PubChem (CID 139878647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).