5-[(2-methylsulfanylacetyl)amino]hexanoic acid

C9H17NO3S — CID 82854400

IUPAC5-[(2-methylsulfanylacetyl)amino]hexanoic acid
SMILESCSCC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-7(4-3-5-9(12)13)10-8(11)6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyDFDAKKMSUDFDMP-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.11
Rot. Bonds7

About 5-[(2-methylsulfanylacetyl)amino]hexanoic acid

5-[(2-methylsulfanylacetyl)amino]hexanoic acid (PubChem CID 82854400) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-[(2-methylsulfanylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(2-methylsulfanylacetyl)amino]hexanoic acid
PubChem CID82854400
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name5-[(2-methylsulfanylacetyl)amino]hexanoic acid
SMILESCSCC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-7(4-3-5-9(12)13)10-8(11)6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyDFDAKKMSUDFDMP-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
5-[(2-aminoacetyl)amino]hexanoic acid
CID 82846044
N-(4-hydroxybutan-2-yl)-2-methylsulfanylacetamide
CID 115283404
5-(3-methylpentanoylamino)hexanoic acid
CID 114873856
5-[3-(propan-2-ylamino)propanoylamino]hexanoic acid
CID 82846309
5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 82854309
5-[(6-amino-4-methylhexanoyl)amino]hexanoic acid
CID 82847592
5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]hexanoic acid
CID 112662505
5-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid
CID 82847762
5-(propan-2-ylamino)hexanoic acid
CID 82848277
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570148

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylsulfanylacetyl)amino]hexanoic acid?
The IUPAC name of 5-[(2-methylsulfanylacetyl)amino]hexanoic acid (CID 82854400) is 5-[(2-methylsulfanylacetyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(2-methylsulfanylacetyl)amino]hexanoic acid?
The canonical SMILES for 5-[(2-methylsulfanylacetyl)amino]hexanoic acid is CSCC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-[(2-methylsulfanylacetyl)amino]hexanoic acid?
The InChIKey is DFDAKKMSUDFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(4-3-5-9(12)13)10-8(11)6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 5-[(2-methylsulfanylacetyl)amino]hexanoic acid?
5-[(2-methylsulfanylacetyl)amino]hexanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylsulfanylacetyl)amino]hexanoic acid is sourced from PubChem (CID 82854400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).