4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid

C12H16N2O4S — CID 43175940

IUPAC4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)CCCc1cccs1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c13-10(15)7-9(12(17)18)14-11(16)5-1-3-8-4-2-6-19-8/h2,4,6,9H,1,3,5,7H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyOJSMJRIHSJEKPW-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.52
Rot. Bonds8

About 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid

4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid (PubChem CID 43175940) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
PubChem CID43175940
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)CCCc1cccs1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c13-10(15)7-9(12(17)18)14-11(16)5-1-3-8-4-2-6-19-8/h2,4,6,9H,1,3,5,7H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyOJSMJRIHSJEKPW-UHFFFAOYSA-N
XLogP0.52
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119224095
4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid
CID 43171463
(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 61155171
3-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119221489
(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 107832922
N-(2-chloro-1-phenylethyl)-4-thiophen-2-ylbutanamide
CID 114300037
(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid
CID 119367978
ethyl 2-(4-thiophen-2-ylbutanoylamino)propanoate
CID 61343312
(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid
CID 107821033
N-(4-bromobutan-2-yl)-4-thiophen-2-ylbutanamide
CID 83179701
6-thiophen-2-ylhexanamide
CID 137320292
2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 61261493

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid (CID 43175940) is 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid is NC(=O)CC(NC(=O)CCCc1cccs1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid?
The InChIKey is OJSMJRIHSJEKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c13-10(15)7-9(12(17)18)14-11(16)5-1-3-8-4-2-6-19-8/h2,4,6,9H,1,3,5,7H2,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid?
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid is sourced from PubChem (CID 43175940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).