(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid

C11H15NO3S2 — CID 28777321

IUPAC(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)Cc1ccsc1)C(=O)O
InChIInChI=1S/C11H15NO3S2/c1-16-4-3-9(11(14)15)12-10(13)6-8-2-5-17-7-8/h2,5,7,9H,3-4,6H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyXGHKIXYJKFNHMA-SECBINFHSA-N
MW273.38 g/mol
LogP1.61
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid

(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid (PubChem CID 28777321) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
PubChem CID28777321
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)Cc1ccsc1)C(=O)O
InChIInChI=1S/C11H15NO3S2/c1-16-4-3-9(11(14)15)12-10(13)6-8-2-5-17-7-8/h2,5,7,9H,3-4,6H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyXGHKIXYJKFNHMA-SECBINFHSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 104910048
4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43105283
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
(2R)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777850
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
3-hydroxy-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43183385
(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid
CID 99851728
(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647486
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid (CID 28777321) is (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid is CSCC[C@@H](NC(=O)Cc1ccsc1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid?
The InChIKey is XGHKIXYJKFNHMA-SECBINFHSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-16-4-3-9(11(14)15)12-10(13)6-8-2-5-17-7-8/h2,5,7,9H,3-4,6H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 28777321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).