2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid

C15H18N2O3S — CID 79262023

IUPAC2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1sccc1-n1cccc1
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)17(10-12(18)19)14(20)13-11(6-9-21-13)16-7-4-5-8-16/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyZUUMBSMJEGASKQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.86
Rot. Bonds4

About 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid

2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid (PubChem CID 79262023) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid
PubChem CID79262023
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1sccc1-n1cccc1
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)17(10-12(18)19)14(20)13-11(6-9-21-13)16-7-4-5-8-16/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyZUUMBSMJEGASKQ-UHFFFAOYSA-N
XLogP2.86
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid (CID 79262023) is 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)c1sccc1-n1cccc1.
What is the InChIKey of 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid?
The InChIKey is ZUUMBSMJEGASKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-15(2,3)17(10-12(18)19)14(20)13-11(6-9-21-13)16-7-4-5-8-16/h4-9H,10H2,1-3H3,(H,18,19).
What are the key properties of 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid?
2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 79262023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).