3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid

C12H17NO3S2 — CID 62827236

IUPAC3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CSc1cccs1
InChIInChI=1S/C12H17NO3S2/c1-3-13(7-9(2)12(15)16)10(14)8-18-11-5-4-6-17-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyMRZQBXGOCQKYBA-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.41
Rot. Bonds7

About 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid

3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid (PubChem CID 62827236) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
PubChem CID62827236
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CSc1cccs1
InChIInChI=1S/C12H17NO3S2/c1-3-13(7-9(2)12(15)16)10(14)8-18-11-5-4-6-17-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyMRZQBXGOCQKYBA-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62826480
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
CID 62825794
(2R)-3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 79010943
3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62853749
(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107039101
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
1-thiophen-2-ylsulfanylpropan-2-one
CID 521033
N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylsulfanylacetamide
CID 43427808
(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821680
4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 61244401
3-[ethyl-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 79488513

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid (CID 62827236) is 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)CSc1cccs1.
What is the InChIKey of 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid?
The InChIKey is MRZQBXGOCQKYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-3-13(7-9(2)12(15)16)10(14)8-18-11-5-4-6-17-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid?
3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid has a molecular weight of 287.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62827236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).