2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid

C15H28N2O3S — CID 114627693

IUPAC2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)CSC1CCNCC1
InChIInChI=1S/C15H28N2O3S/c1-11(15(19)20)4-3-5-12(2)17-14(18)10-21-13-6-8-16-9-7-13/h11-13,16H,3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFLJRLVYQSMEUDQ-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.87
Rot. Bonds9

About 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid

2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid (PubChem CID 114627693) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid
PubChem CID114627693
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)CSC1CCNCC1
InChIInChI=1S/C15H28N2O3S/c1-11(15(19)20)4-3-5-12(2)17-14(18)10-21-13-6-8-16-9-7-13/h11-13,16H,3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFLJRLVYQSMEUDQ-UHFFFAOYSA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-hydroxypropan-2-yl]-2-piperidin-4-ylsulfanylacetamide
CID 107219108
N-(1-hydroxypropan-2-yl)-2-piperidin-4-ylsulfanylacetamide
CID 114626594
N-[1-(dimethylamino)propan-2-yl]-2-piperidin-4-ylsulfanylacetamide
CID 114627957
N-pent-4-en-2-yl-2-piperidin-4-ylsulfanylacetamide
CID 114628059
2-methyl-6-[(2-piperidin-3-ylacetyl)amino]heptanoic acid
CID 65285664
4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid
CID 114627170
6-[(2-cyclohexylacetyl)amino]-2-methylheptanoic acid
CID 65285536
N-(dicyclopropylmethyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627232
methyl 4-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]pentanoate
CID 114626748
2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
CID 79271455
methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate
CID 104940371
N-(5-hydroxy-4-methylpentyl)-2-piperidin-4-ylsulfanylacetamide
CID 106161364

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid (CID 114627693) is 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)CSC1CCNCC1.
What is the InChIKey of 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid?
The InChIKey is FLJRLVYQSMEUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-11(15(19)20)4-3-5-12(2)17-14(18)10-21-13-6-8-16-9-7-13/h11-13,16H,3-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid?
2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid has a molecular weight of 316.47 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid is sourced from PubChem (CID 114627693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).