(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid

C10H13NO4S2 — CID 107821680

IUPAC(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
SMILESO=C(CSc1cccs1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C10H13NO4S2/c12-4-3-7(10(14)15)11-8(13)6-17-9-2-1-5-16-9/h1-2,5,7,12H,3-4,6H2,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyVFGJXGYTBDHSOQ-ZETCQYMHSA-N
MW275.35 g/mol
LogP0.79
Rot. Bonds7

About (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid (PubChem CID 107821680) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
PubChem CID107821680
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
SMILESO=C(CSc1cccs1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C10H13NO4S2/c12-4-3-7(10(14)15)11-8(13)6-17-9-2-1-5-16-9/h1-2,5,7,12H,3-4,6H2,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyVFGJXGYTBDHSOQ-ZETCQYMHSA-N
XLogP0.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 61244401
(2R)-5-methoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107820540
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107039101
2-phenyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]acetic acid
CID 43358392
N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylsulfanylacetamide
CID 43427808
(2R)-3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 79010943
(2R)-4-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]butanoic acid
CID 107822672
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822998
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid (CID 107821680) is (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid is O=C(CSc1cccs1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
The InChIKey is VFGJXGYTBDHSOQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO4S2/c12-4-3-7(10(14)15)11-8(13)6-17-9-2-1-5-16-9/h1-2,5,7,12H,3-4,6H2,(H,11,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid has a molecular weight of 275.35 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 107821680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).