2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid

C14H21NO3S — CID 82324480

IUPAC2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid
SMILESCCCCCN(CC(C)C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-8-15(10-11(2)14(17)18)13(16)12-7-6-9-19-12/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,18)
InChIKeyITFRTCZAPKQFJR-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.10
Rot. Bonds8

About 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid

2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid (PubChem CID 82324480) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid
PubChem CID82324480
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid
SMILESCCCCCN(CC(C)C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-8-15(10-11(2)14(17)18)13(16)12-7-6-9-19-12/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,18)
InChIKeyITFRTCZAPKQFJR-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-heptyl-N-octylthiophene-2-carboxamide
CID 532904
N-ethyl-N-hexadecylthiophene-2-carboxamide
CID 91704886
N-octyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704679
3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid
CID 119033249
N,N-diethylthiophene-2-carboxamide
CID 962897
N-(3-amino-3-sulfanylidenepropyl)-N-butylthiophene-2-carboxamide
CID 82103657
3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
CID 62825794
CID 69259223
CID 69259223
N-butylthiophene-2-carbohydrazide
CID 54350563
2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-N-pentylthiophene-2-carboxamide
CID 4248802
3-[butyl(pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 82325454

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid (CID 82324480) is 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid is CCCCCN(CC(C)C(=O)O)C(=O)c1cccs1.
What is the InChIKey of 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is ITFRTCZAPKQFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-4-5-8-15(10-11(2)14(17)18)13(16)12-7-6-9-19-12/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid?
2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 283.39 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 82324480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).