6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid

C13H19NO3S — CID 119220034

IUPAC6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid
SMILESCc1ccc(CC(=O)NCCCCCC(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-10-6-7-11(18-10)9-12(15)14-8-4-2-3-5-13(16)17/h6-7H,2-5,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyBEAXLCVWAYSGQO-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.36
Rot. Bonds8

About 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid

6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid (PubChem CID 119220034) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid
PubChem CID119220034
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid
SMILESCc1ccc(CC(=O)NCCCCCC(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-10-6-7-11(18-10)9-12(15)14-8-4-2-3-5-13(16)17/h6-7H,2-5,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyBEAXLCVWAYSGQO-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid
CID 119204231
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
6-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43170039
5-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]pentanoic acid
CID 119234105
5-[[2-(4-ethylphenyl)acetyl]amino]pentanoic acid
CID 119235222
6-[[2-(6-methyl-3-pyridinyl)acetyl]amino]hexanoic acid
CID 119220030
6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042
7-[[2-(4-bromophenyl)acetyl]amino]heptanoic acid
CID 24702414
7-[(2-pyridin-4-ylacetyl)amino]heptanoic acid
CID 24700548
6-[(2-pyridin-4-ylacetyl)amino]hexanoic acid
CID 16789577
2-(5-methylthiophen-2-yl)acetohydrazide
CID 130978061
6-[[2-[4-(dimethylamino)phenyl]acetyl]amino]hexanoic acid
CID 57495425

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid (CID 119220034) is 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid is Cc1ccc(CC(=O)NCCCCCC(=O)O)s1.
What is the InChIKey of 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid?
The InChIKey is BEAXLCVWAYSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-6-7-11(18-10)9-12(15)14-8-4-2-3-5-13(16)17/h6-7H,2-5,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid?
6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 119220034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).