2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid

C12H14ClNO3S — CID 120517629

IUPAC2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)C1CC1)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClNO3S/c1-7(9-4-5-10(13)18-9)12(17)14(6-11(15)16)8-2-3-8/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyLLYUKUIWQSDKRF-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid

2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid (PubChem CID 120517629) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid
PubChem CID120517629
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)C1CC1)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClNO3S/c1-7(9-4-5-10(13)18-9)12(17)14(6-11(15)16)8-2-3-8/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyLLYUKUIWQSDKRF-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid
CID 124689570
3-[1-(5-chlorothiophen-2-yl)ethyl-cyclopropylamino]propanoic acid
CID 65054983
2-(5-chlorothiophen-2-yl)-N-methylpropanehydrazide
CID 116845748
N-(1-aminopropan-2-yl)-2-(5-chlorothiophen-2-yl)-N-methylpropanamide
CID 119582214
2-(5-chlorothiophen-2-yl)-N-methyl-N-propan-2-ylsulfonylpropanamide
CID 71859613
(2R)-2-(5-chlorothiophen-2-yl)-N-methyl-N-propan-2-ylsulfonylpropanamide
CID 97018750
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid
CID 120535867
2-[[(2S)-4-[(2R)-2-(5-chlorothiophen-2-yl)propanoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 129335184
2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083047
N-(2-amino-1-cyclopropylethyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119613918
2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid
CID 60827113
2-[cyclopropyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
CID 75428964

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid (CID 120517629) is 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid is CC(C(=O)N(CC(=O)O)C1CC1)c1ccc(Cl)s1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid?
The InChIKey is LLYUKUIWQSDKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-7(9-4-5-10(13)18-9)12(17)14(6-11(15)16)8-2-3-8/h4-5,7-8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid?
2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid has a molecular weight of 287.77 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 120517629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).