4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid

C18H23NO2S — CID 122073039

IUPAC4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNCc1ccc(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C18H23NO2S/c1-13(2)10-15(18(20)21)11-19-12-16-8-9-17(22-16)14-6-4-3-5-7-14/h3-9,13,15,19H,10-12H2,1-2H3,(H,20,21)
InChIKeyHHQYWKRZJLXOSQ-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.25
Rot. Bonds8

About 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid

4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid (PubChem CID 122073039) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
PubChem CID122073039
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNCc1ccc(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C18H23NO2S/c1-13(2)10-15(18(20)21)11-19-12-16-8-9-17(22-16)14-6-4-3-5-7-14/h3-9,13,15,19H,10-12H2,1-2H3,(H,20,21)
InChIKeyHHQYWKRZJLXOSQ-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid with MolForge

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Related Compounds

2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073105
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
3-methyl-N-[(5-phenylthiophen-2-yl)methyl]butanamide
CID 110292483
(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510899
2-[[5-(3-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510018
3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid
CID 84756409
N-[(5-phenylthiophen-2-yl)methyl]propan-2-amine
CID 43213873
N-ethyl-2-[(5-phenylthiophen-2-yl)methylamino]acetamide
CID 43223958
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid
CID 122073193

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid (CID 122073039) is 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid is CC(C)CC(CNCc1ccc(-c2ccccc2)s1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid?
The InChIKey is HHQYWKRZJLXOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-13(2)10-15(18(20)21)11-19-12-16-8-9-17(22-16)14-6-4-3-5-7-14/h3-9,13,15,19H,10-12H2,1-2H3,(H,20,21).
What are the key properties of 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid?
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid has a molecular weight of 317.45 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid is sourced from PubChem (CID 122073039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).