2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid

C12H17NO3S — CID 79802326

IUPAC2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid
SMILESCc1cscc1C(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C12H17NO3S/c1-8(2)4-13(5-11(14)15)12(16)10-7-17-6-9(10)3/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyIORQPRCGRPGRQE-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.24
Rot. Bonds5

About 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid

2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid (PubChem CID 79802326) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid
PubChem CID79802326
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid
SMILESCc1cscc1C(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C12H17NO3S/c1-8(2)4-13(5-11(14)15)12(16)10-7-17-6-9(10)3/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyIORQPRCGRPGRQE-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid (CID 79802326) is 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid is Cc1cscc1C(=O)N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid?
The InChIKey is IORQPRCGRPGRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(2)4-13(5-11(14)15)12(16)10-7-17-6-9(10)3/h6-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid?
2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid has a molecular weight of 255.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 79802326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).