(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid

C32H37NO8 — CID 176907768

IUPAC(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OOC(C)(C)C(=O)N[C@H](C(=O)O)C(C)C)cc3)c2)cc1
InChIInChI=1S/C32H37NO8/c1-21(2)29(30(34)35)33-31(36)32(3,4)41-40-26-15-11-23(12-16-26)20-39-28-18-24(17-27(19-28)38-6)8-7-22-9-13-25(37-5)14-10-22/h7-19,21,29H,20H2,1-6H3,(H,33,36)(H,34,35)/b8-7+/t29-/m0/s1
InChIKeyJCXSGRZXEDVYBD-CJXXQJBOSA-N
MW563.65 g/mol
LogP5.77
Rot. Bonds14

About (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 176907768) has the molecular formula C32H37NO8 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID176907768
Molecular FormulaC32H37NO8
Molecular Weight563.65 g/mol
Exact Mass563.25
IUPAC Name(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OOC(C)(C)C(=O)N[C@H](C(=O)O)C(C)C)cc3)c2)cc1
InChIInChI=1S/C32H37NO8/c1-21(2)29(30(34)35)33-31(36)32(3,4)41-40-26-15-11-23(12-16-26)20-39-28-18-24(17-27(19-28)38-6)8-7-22-9-13-25(37-5)14-10-22/h7-19,21,29H,20H2,1-6H3,(H,33,36)(H,34,35)/b8-7+/t29-/m0/s1
InChIKeyJCXSGRZXEDVYBD-CJXXQJBOSA-N
XLogP5.77
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
CID 176907777
(2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid
CID 176907793
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
CID 122124269
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 50925388
1-methoxy-3-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-phenylmethoxybenzene
CID 141466658
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate
CID 166885285

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid (CID 176907768) is (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid is COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OOC(C)(C)C(=O)N[C@H](C(=O)O)C(C)C)cc3)c2)cc1.
What is the InChIKey of (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is JCXSGRZXEDVYBD-CJXXQJBOSA-N. The full InChI is InChI=1S/C32H37NO8/c1-21(2)29(30(34)35)33-31(36)32(3,4)41-40-26-15-11-23(12-16-26)20-39-28-18-24(17-27(19-28)38-6)8-7-22-9-13-25(37-5)14-10-22/h7-19,21,29H,20H2,1-6H3,(H,33,36)(H,34,35)/b8-7+/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 563.65 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 176907768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).