(2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid

C8H11NO3S — CID 122364769

IUPAC(2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid
SMILESO=C(O)[C@H](CO)NCc1cccs1
InChIInChI=1S/C8H11NO3S/c10-5-7(8(11)12)9-4-6-2-1-3-13-6/h1-3,7,9-10H,4-5H2,(H,11,12)/t7-/m0/s1
InChIKeyFFXDZKGCXAMZEN-ZETCQYMHSA-N
MW201.25 g/mol
LogP0.28
Rot. Bonds5

About (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid

(2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid (PubChem CID 122364769) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid
PubChem CID122364769
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name(2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid
SMILESO=C(O)[C@H](CO)NCc1cccs1
InChIInChI=1S/C8H11NO3S/c10-5-7(8(11)12)9-4-6-2-1-3-13-6/h1-3,7,9-10H,4-5H2,(H,11,12)/t7-/m0/s1
InChIKeyFFXDZKGCXAMZEN-ZETCQYMHSA-N
XLogP0.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid (CID 122364769) is (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid is O=C(O)[C@H](CO)NCc1cccs1.
What is the InChIKey of (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid?
The InChIKey is FFXDZKGCXAMZEN-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO3S/c10-5-7(8(11)12)9-4-6-2-1-3-13-6/h1-3,7,9-10H,4-5H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid?
(2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid has a molecular weight of 201.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 122364769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).