3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid

C22H26N2O6 — CID 2802888

IUPAC3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H26N2O6/c1-14(2)19(24-22(29)30-13-16-6-4-3-5-7-16)20(26)23-18(21(27)28)12-15-8-10-17(25)11-9-15/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyYPLGNDYBRBVBCT-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.46
Rot. Bonds9

About 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid

3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid (PubChem CID 2802888) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
PubChem CID2802888
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H26N2O6/c1-14(2)19(24-22(29)30-13-16-6-4-3-5-7-16)20(26)23-18(21(27)28)12-15-8-10-17(25)11-9-15/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyYPLGNDYBRBVBCT-UHFFFAOYSA-N
XLogP2.46
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid (CID 2802888) is 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The InChIKey is YPLGNDYBRBVBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14(2)19(24-22(29)30-13-16-6-4-3-5-7-16)20(26)23-18(21(27)28)12-15-8-10-17(25)11-9-15/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28).
What are the key properties of 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid is sourced from PubChem (CID 2802888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).