2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid

C12H17NO3S — CID 61261493

IUPAC2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
SMILESCC(C)(NC(=O)CCCc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-12(2,11(15)16)13-10(14)7-3-5-9-6-4-8-17-9/h4,6,8H,3,5,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFNGOTEPEOJSJRJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.05
Rot. Bonds6

About 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid

2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid (PubChem CID 61261493) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
PubChem CID61261493
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
SMILESCC(C)(NC(=O)CCCc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-12(2,11(15)16)13-10(14)7-3-5-9-6-4-8-17-9/h4,6,8H,3,5,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFNGOTEPEOJSJRJ-UHFFFAOYSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide
CID 118472387
2,2-dimethyl-5-thiophen-2-ylpentanoic acid
CID 10846225
N-(2-hydroxy-2-methylpropyl)-4-thiophen-2-ylbutanamide
CID 65109989
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-thiophen-2-ylbutanamide
CID 61120765
3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
CID 65220323
4-thiophen-2-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 174398681
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
N'-methyl-5-thiophen-2-ylpentanehydrazide
CID 116846588
2-[ethyl(4-thiophen-2-ylbutanoyl)amino]-2-methylpropanoic acid
CID 55123769
5-thiophen-2-ylpentanehydrazide
CID 70194284
N-(1-amino-2-cyclopropylpropan-2-yl)-6-thiophen-2-ylhexanamide;hydrochloride
CID 119573045
(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 107832922

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The IUPAC name of 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid (CID 61261493) is 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The canonical SMILES for 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid is CC(C)(NC(=O)CCCc1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The InChIKey is FNGOTEPEOJSJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,11(15)16)13-10(14)7-3-5-9-6-4-8-17-9/h4,6,8H,3,5,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid?
2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid is sourced from PubChem (CID 61261493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).