2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid

C24H34N2O3S — CID 67148343

IUPAC2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cc(-c2ccc(CC(NC)C(=O)O)cc2)cs1
InChIInChI=1S/C24H34N2O3S/c1-4-5-6-7-8-9-23(27)26(3)16-21-15-20(17-30-21)19-12-10-18(11-13-19)14-22(25-2)24(28)29/h10-13,15,17,22,25H,4-9,14,16H2,1-3H3,(H,28,29)
InChIKeyYAABZVRYSMMIQP-UHFFFAOYSA-N
MW430.61 g/mol
LogP4.95
Rot. Bonds13

About 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid

2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid (PubChem CID 67148343) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
PubChem CID67148343
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Name2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cc(-c2ccc(CC(NC)C(=O)O)cc2)cs1
InChIInChI=1S/C24H34N2O3S/c1-4-5-6-7-8-9-23(27)26(3)16-21-15-20(17-30-21)19-12-10-18(11-13-19)14-22(25-2)24(28)29/h10-13,15,17,22,25H,4-9,14,16H2,1-3H3,(H,28,29)
InChIKeyYAABZVRYSMMIQP-UHFFFAOYSA-N
XLogP4.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
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-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid
CID 67148011
3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 11553138
methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate
CID 67147917
(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid
CID 67147844
(2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
CID 67321508
2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 77490608
(2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
CID 67320414
(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
CID 67147787
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid
CID 141111331
N-[(5-bromothiophen-3-yl)methyl]-N-methylnonanamide
CID 65426149
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid (CID 67148343) is 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1cc(-c2ccc(CC(NC)C(=O)O)cc2)cs1.
What is the InChIKey of 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid?
The InChIKey is YAABZVRYSMMIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-4-5-6-7-8-9-23(27)26(3)16-21-15-20(17-30-21)19-12-10-18(11-13-19)14-22(25-2)24(28)29/h10-13,15,17,22,25H,4-9,14,16H2,1-3H3,(H,28,29).
What are the key properties of 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid?
2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid has a molecular weight of 430.61 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 67148343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).