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

C22H30N2O3S — CID 67148011

IUPAC(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid
SMILESCCCCCC(=O)N(C)Cc1cc(-c2ccc(C[C@H](NC)C(=O)O)cc2)cs1
InChIInChI=1S/C22H30N2O3S/c1-4-5-6-7-21(25)24(3)14-19-13-18(15-28-19)17-10-8-16(9-11-17)12-20(23-2)22(26)27/h8-11,13,15,20,23H,4-7,12,14H2,1-3H3,(H,26,27)/t20-/m0/s1
InChIKeyGZCIZIBIGCJREB-FQEVSTJZSA-N
MW402.56 g/mol
LogP4.17
Rot. Bonds11

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

(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid (PubChem CID 67148011) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid
PubChem CID67148011
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid
SMILESCCCCCC(=O)N(C)Cc1cc(-c2ccc(C[C@H](NC)C(=O)O)cc2)cs1
InChIInChI=1S/C22H30N2O3S/c1-4-5-6-7-21(25)24(3)14-19-13-18(15-28-19)17-10-8-16(9-11-17)12-20(23-2)22(26)27/h8-11,13,15,20,23H,4-7,12,14H2,1-3H3,(H,26,27)/t20-/m0/s1
InChIKeyGZCIZIBIGCJREB-FQEVSTJZSA-N
XLogP4.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.17
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

2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 67148343
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)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
CID 67147787
5-[[2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-pentylpentanamide
CID 171640025
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine
CID 174361704

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid (CID 67148011) is (2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid is CCCCCC(=O)N(C)Cc1cc(-c2ccc(C[C@H](NC)C(=O)O)cc2)cs1.
What is the InChIKey of (2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid?
The InChIKey is GZCIZIBIGCJREB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-4-5-6-7-21(25)24(3)14-19-13-18(15-28-19)17-10-8-16(9-11-17)12-20(23-2)22(26)27/h8-11,13,15,20,23H,4-7,12,14H2,1-3H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid?
(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid has a molecular weight of 402.56 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 67148011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).