3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid

C24H25NO6S — CID 70048220

IUPAC3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(Oc2ccc(N)c(SC(C)(c3ccc(OC)cc3)C(O)C(=O)O)c2)cc1
InChIInChI=1S/C24H25NO6S/c1-24(22(26)23(27)28,15-4-6-16(29-2)7-5-15)32-21-14-19(12-13-20(21)25)31-18-10-8-17(30-3)9-11-18/h4-14,22,26H,25H2,1-3H3,(H,27,28)
InChIKeyCGQCCMKOYWPFHL-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.53
Rot. Bonds9

About 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid

3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid (PubChem CID 70048220) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid
PubChem CID70048220
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(Oc2ccc(N)c(SC(C)(c3ccc(OC)cc3)C(O)C(=O)O)c2)cc1
InChIInChI=1S/C24H25NO6S/c1-24(22(26)23(27)28,15-4-6-16(29-2)7-5-15)32-21-14-19(12-13-20(21)25)31-18-10-8-17(30-3)9-11-18/h4-14,22,26H,25H2,1-3H3,(H,27,28)
InChIKeyCGQCCMKOYWPFHL-UHFFFAOYSA-N
XLogP4.53
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10093047
(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10473007
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
4-(4-tert-butylphenoxy)-2-methoxyaniline
CID 63675564
4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 66649899
1-amino-4-methoxy-2-sulfosulfanylbenzene
CID 130155226
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
4-amino-3-tert-butylsulfanylbenzoic acid
CID 82796409
2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 44717264
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
CID 155676069

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid?
The IUPAC name of 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid (CID 70048220) is 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid is COc1ccc(Oc2ccc(N)c(SC(C)(c3ccc(OC)cc3)C(O)C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid?
The InChIKey is CGQCCMKOYWPFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-24(22(26)23(27)28,15-4-6-16(29-2)7-5-15)32-21-14-19(12-13-20(21)25)31-18-10-8-17(30-3)9-11-18/h4-14,22,26H,25H2,1-3H3,(H,27,28).
What are the key properties of 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid?
3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid has a molecular weight of 455.53 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 70048220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).