4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid

C14H25NO3S — CID 83145581

IUPAC4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
SMILESCC(CCNC(=O)CC1CCSCC1)CCC(=O)O
InChIInChI=1S/C14H25NO3S/c1-11(2-3-14(17)18)4-7-15-13(16)10-12-5-8-19-9-6-12/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyOMQVXWDOXLJSAD-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.53
Rot. Bonds8

About 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid

4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid (PubChem CID 83145581) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
PubChem CID83145581
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
SMILESCC(CCNC(=O)CC1CCSCC1)CCC(=O)O
InChIInChI=1S/C14H25NO3S/c1-11(2-3-14(17)18)4-7-15-13(16)10-12-5-8-19-9-6-12/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyOMQVXWDOXLJSAD-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorobutyl)-2-(thian-4-yl)acetamide
CID 83137171
4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid
CID 103063977
N-(4-chloropentyl)-2-(thian-4-yl)acetamide
CID 106129807
N-[2-(2-hydroxypropylamino)ethyl]-2-(thian-4-yl)acetamide
CID 104593565
4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297551
N-(3-bromo-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106245071
N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106244228
6-[[2-(1-aminocyclobutyl)acetyl]amino]-4-methylhexanoic acid
CID 79853883
6-(3-cyclopentylpropylcarbamoylamino)-4-methylhexanoic acid
CID 106005327
6-[(2-cycloheptylacetyl)amino]-4-ethylhexanoic acid
CID 114457173
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid
CID 102907233

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid (CID 83145581) is 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid is CC(CCNC(=O)CC1CCSCC1)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid?
The InChIKey is OMQVXWDOXLJSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-11(2-3-14(17)18)4-7-15-13(16)10-12-5-8-19-9-6-12/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid?
4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid has a molecular weight of 287.42 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 83145581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).