2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid

C13H17NO4S — CID 120580833

IUPAC2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H17NO4S/c1-9(2)14(8-13(17)18)12(16)6-5-10(15)11-4-3-7-19-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQXXYBGPJADPCQT-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.03
Rot. Bonds7

About 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid

2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid (PubChem CID 120580833) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid
PubChem CID120580833
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H17NO4S/c1-9(2)14(8-13(17)18)12(16)6-5-10(15)11-4-3-7-19-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQXXYBGPJADPCQT-UHFFFAOYSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[propan-2-yl-(2-thiophen-2-ylacetyl)amino]acetic acid
CID 60830325
N-methyl-4-oxo-N-phenyl-4-thiophen-2-ylbutanamide
CID 94102437
4-[ethyl(propan-2-yl)amino]-1-thiophen-2-ylbutan-1-one
CID 43792913
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
2-[(2-oxo-2-thiophen-2-ylethyl)-propan-2-ylamino]acetamide
CID 60679972
2-[butan-2-yl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 60829062
2-[propan-2-yl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119198537
2-[butan-2-yl(ethyl)amino]-1-thiophen-2-ylethanone
CID 43795972
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1-thiophen-2-ylethanone
CID 55010317
N-(3-amino-4-methylpentyl)-N-methyl-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
CID 119657257
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid (CID 120580833) is 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CCC(=O)c1cccs1.
What is the InChIKey of 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid?
The InChIKey is QXXYBGPJADPCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(2)14(8-13(17)18)12(16)6-5-10(15)11-4-3-7-19-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid?
2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-4-thiophen-2-ylbutanoyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).