(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid

C25H34N2O4 — CID 67147794

IUPAC(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
SMILESCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(C[C@H](OCC)C(=O)O)cn2)c1
InChIInChI=1S/C25H34N2O4/c1-4-6-7-8-12-24(28)27(3)18-20-10-9-11-21(15-20)22-14-13-19(17-26-22)16-23(25(29)30)31-5-2/h9-11,13-15,17,23H,4-8,12,16,18H2,1-3H3,(H,29,30)/t23-/m0/s1
InChIKeyIYDQTZLUCAYUIJ-QHCPKHFHSA-N
MW426.56 g/mol
LogP4.71
Rot. Bonds13

About (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid

(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid (PubChem CID 67147794) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
PubChem CID67147794
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
SMILESCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(C[C@H](OCC)C(=O)O)cn2)c1
InChIInChI=1S/C25H34N2O4/c1-4-6-7-8-12-24(28)27(3)18-20-10-9-11-21(15-20)22-14-13-19(17-26-22)16-23(25(29)30)31-5-2/h9-11,13-15,17,23H,4-8,12,16,18H2,1-3H3,(H,29,30)/t23-/m0/s1
InChIKeyIYDQTZLUCAYUIJ-QHCPKHFHSA-N
XLogP4.71
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.71
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)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
CID 67147787
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid
CID 67147844
2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 77490608
methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
CID 69261117
3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11718581
3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11511822
(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 10238524
2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid
CID 22341475
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
N-benzyl-N-methylpentanamide
CID 4629611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid (CID 67147794) is (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid is CCCCCCC(=O)N(C)Cc1cccc(-c2ccc(C[C@H](OCC)C(=O)O)cn2)c1.
What is the InChIKey of (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid?
The InChIKey is IYDQTZLUCAYUIJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-6-7-8-12-24(28)27(3)18-20-10-9-11-21(15-20)22-14-13-19(17-26-22)16-23(25(29)30)31-5-2/h9-11,13-15,17,23H,4-8,12,16,18H2,1-3H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid?
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid has a molecular weight of 426.56 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 67147794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).