(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid

C25H35NO5 — CID 67147787

IUPAC(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1ccc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)o1
InChIInChI=1S/C25H35NO5/c1-4-6-7-8-9-10-24(27)26(3)18-21-15-16-22(31-21)20-13-11-19(12-14-20)17-23(25(28)29)30-5-2/h11-16,23H,4-10,17-18H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyRPTWKPQCFRBBSI-QHCPKHFHSA-N
MW429.56 g/mol
LogP5.30
Rot. Bonds14

About (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid (PubChem CID 67147787) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
PubChem CID67147787
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1ccc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)o1
InChIInChI=1S/C25H35NO5/c1-4-6-7-8-9-10-24(27)26(3)18-21-15-16-22(31-21)20-13-11-19(12-14-20)17-23(25(28)29)30-5-2/h11-16,23H,4-10,17-18H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyRPTWKPQCFRBBSI-QHCPKHFHSA-N
XLogP5.30
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid
CID 67147844
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794
(2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid
CID 10276770
2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 67148343
2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid
CID 22231555
(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid
CID 67148011
(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid
CID 67148187
3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 11553138
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid (CID 67147787) is (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1ccc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)o1.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid?
The InChIKey is RPTWKPQCFRBBSI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35NO5/c1-4-6-7-8-9-10-24(27)26(3)18-21-15-16-22(31-21)20-13-11-19(12-14-20)17-23(25(28)29)30-5-2/h11-16,23H,4-10,17-18H2,1-3H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid has a molecular weight of 429.56 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 67147787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).