(2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid

C23H32N2O3S — CID 67321508

IUPAC(2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
SMILESCCCCCC(=O)CNCc1cc(-c2ccc(C[C@H](NCC)C(=O)O)cc2)cs1
InChIInChI=1S/C23H32N2O3S/c1-3-5-6-7-20(26)14-24-15-21-13-19(16-29-21)18-10-8-17(9-11-18)12-22(23(27)28)25-4-2/h8-11,13,16,22,24-25H,3-7,12,14-15H2,1-2H3,(H,27,28)/t22-/m0/s1
InChIKeyNJKCQYRJBPRMCE-QFIPXVFZSA-N
MW416.59 g/mol
LogP4.26
Rot. Bonds14

About (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid

(2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid (PubChem CID 67321508) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
PubChem CID67321508
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
SMILESCCCCCC(=O)CNCc1cc(-c2ccc(C[C@H](NCC)C(=O)O)cc2)cs1
InChIInChI=1S/C23H32N2O3S/c1-3-5-6-7-20(26)14-24-15-21-13-19(16-29-21)18-10-8-17(9-11-18)12-22(23(27)28)25-4-2/h8-11,13,16,22,24-25H,3-7,12,14-15H2,1-2H3,(H,27,28)/t22-/m0/s1
InChIKeyNJKCQYRJBPRMCE-QFIPXVFZSA-N
XLogP4.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-benzoylanilino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
CID 67320414
(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid
CID 67148011
2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 67148343
ethyl 2-[(4-phenylthiophen-2-yl)methylamino]acetate
CID 54903997
3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 11553138
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate
CID 67147917
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
CID 54960058
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
CID 145131425
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid (CID 67321508) is (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid is CCCCCC(=O)CNCc1cc(-c2ccc(C[C@H](NCC)C(=O)O)cc2)cs1.
What is the InChIKey of (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?
The InChIKey is NJKCQYRJBPRMCE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-3-5-6-7-20(26)14-24-15-21-13-19(16-29-21)18-10-8-17(9-11-18)12-22(23(27)28)25-4-2/h8-11,13,16,22,24-25H,3-7,12,14-15H2,1-2H3,(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?
(2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid has a molecular weight of 416.59 g/mol, XLogP of 4.26, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-3-[4-[5-[(2-oxoheptylamino)methyl]thiophen-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 67321508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).