2-amino-4-oxo-4-thiophen-2-ylbutanoic acid

C8H9NO3S — CID 12618364

IUPAC2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
SMILESNC(CC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C8H9NO3S/c9-5(8(11)12)4-6(10)7-2-1-3-13-7/h1-3,5H,4,9H2,(H,11,12)
InChIKeyXUGCZDJCOYYMLB-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.73
Rot. Bonds4

About 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid

2-amino-4-oxo-4-thiophen-2-ylbutanoic acid (PubChem CID 12618364) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
PubChem CID12618364
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
SMILESNC(CC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C8H9NO3S/c9-5(8(11)12)4-6(10)7-2-1-3-13-7/h1-3,5H,4,9H2,(H,11,12)
InChIKeyXUGCZDJCOYYMLB-UHFFFAOYSA-N
XLogP0.73
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

beta-2-Thienyl-L-alanine
CID 146719
3-(2-Thenoyl)propionic acid
CID 78385
2-Thienylalanine
CID 91444
beta-2-Thienyl-D-alanine
CID 7111750
2-Amino-4-(thiophen-2-yl)butanoic acid
CID 18951380
2-Amino-4-oxo-4-(thiophen-2-yl)butanoic acid hydrochloride
CID 71756870
(2R)-2-amino-4-oxo-4-(thiophen-2-yl)butanoic acid
CID 908362
2-(((Tert-butoxy)carbonyl)amino)-4-oxo-4-(thiophen-2-yl)butanoic acid
CID 78091431
(S)-2-amino-3-(thiophen-2-yl)propanoic acid hydrochloride
CID 53487085
2-amino-3-(5-methylthiophen-2-yl)propanoic Acid
CID 4000532
S-[3-Oxo-3-(2-thienyl)propyl]-L-cysteine
CID 49866834
Methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate
CID 11172396

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid (CID 12618364) is 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid is NC(CC(=O)c1cccs1)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid?
The InChIKey is XUGCZDJCOYYMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c9-5(8(11)12)4-6(10)7-2-1-3-13-7/h1-3,5H,4,9H2,(H,11,12).
What are the key properties of 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid?
2-amino-4-oxo-4-thiophen-2-ylbutanoic acid has a molecular weight of 199.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 12618364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).