2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid

C12H17NO3S2 — CID 65223064

IUPAC2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO3S2/c1-2-4-9(12(15)16)7-13-10(14)8-18-11-5-3-6-17-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyPHSGRRKTBIKVNF-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.46
Rot. Bonds8

About 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid

2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid (PubChem CID 65223064) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid
PubChem CID65223064
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO3S2/c1-2-4-9(12(15)16)7-13-10(14)8-18-11-5-3-6-17-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyPHSGRRKTBIKVNF-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
CID 65223556
methyl 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoate
CID 103958096
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylsulfanylacetamide
CID 43427808
(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821680
(2R)-3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 79010943
4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 61244401
N-(6-hydroxyhexyl)-2-thiophen-2-ylsulfanylacetamide
CID 103919645
(2R)-5-methoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107820540
2-phenyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]acetic acid
CID 43358392
(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107039101
2-[[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]methyl]pentanoic acid
CID 79491922

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid?
The IUPAC name of 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid (CID 65223064) is 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid is CCCC(CNC(=O)CSc1cccs1)C(=O)O.
What is the InChIKey of 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid?
The InChIKey is PHSGRRKTBIKVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-2-4-9(12(15)16)7-13-10(14)8-18-11-5-3-6-17-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid?
2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid has a molecular weight of 287.41 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 65223064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).