(2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid

C9H13NO2S — CID 162417268

IUPAC(2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid
SMILESNC[C@H](CCc1cccs1)C(=O)O
InChIInChI=1S/C9H13NO2S/c10-6-7(9(11)12)3-4-8-2-1-5-13-8/h1-2,5,7H,3-4,6,10H2,(H,11,12)/t7-/m0/s1
InChIKeyIATOHJHAYHWLSZ-ZETCQYMHSA-N
MW199.28 g/mol
LogP1.34
Rot. Bonds5

About (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid

(2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid (PubChem CID 162417268) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid
PubChem CID162417268
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name(2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid
SMILESNC[C@H](CCc1cccs1)C(=O)O
InChIInChI=1S/C9H13NO2S/c10-6-7(9(11)12)3-4-8-2-1-5-13-8/h1-2,5,7H,3-4,6,10H2,(H,11,12)/t7-/m0/s1
InChIKeyIATOHJHAYHWLSZ-ZETCQYMHSA-N
XLogP1.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid?
The IUPAC name of (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid (CID 162417268) is (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid is NC[C@H](CCc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid?
The InChIKey is IATOHJHAYHWLSZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-6-7(9(11)12)3-4-8-2-1-5-13-8/h1-2,5,7H,3-4,6,10H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid?
(2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid has a molecular weight of 199.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 162417268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).