4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid

C12H17NO3S2 — CID 62043511

IUPAC4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSc1cccs1
InChIInChI=1S/C12H17NO3S2/c1-12(2,6-5-10(15)16)13-9(14)8-18-11-4-3-7-17-11/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUHRKIUGSOSBGTQ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.60
Rot. Bonds7

About 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid

4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid (PubChem CID 62043511) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
PubChem CID62043511
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSc1cccs1
InChIInChI=1S/C12H17NO3S2/c1-12(2,6-5-10(15)16)13-9(14)8-18-11-4-3-7-17-11/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUHRKIUGSOSBGTQ-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
CID 76931840
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid
CID 119357780
4-(3,3-diphenylpropanoylamino)-4-methylpentanoic acid
CID 119204427
2-phenyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]acetic acid
CID 43358392
1-thiophen-2-ylsulfanylpropan-2-one
CID 521033
N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylsulfanylacetamide
CID 43427808
(2R)-3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 79010943
4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 43360065
(2R)-5-methoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107820540
4-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]pentanoic acid
CID 119204659
N-(2-methylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 30897344

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid (CID 62043511) is 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)CSc1cccs1.
What is the InChIKey of 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid?
The InChIKey is UHRKIUGSOSBGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-12(2,6-5-10(15)16)13-9(14)8-18-11-4-3-7-17-11/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid?
4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 287.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 62043511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).