3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid

C10H12ClNO3S — CID 43700897

IUPAC3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
SMILESCC(Cl)C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C10H12ClNO3S/c1-6(11)10(15)12-7(5-9(13)14)8-3-2-4-16-8/h2-4,6-7H,5H2,1H3,(H,12,15)(H,13,14)
InChIKeyJEGWLFVKMGRKBB-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.01
Rot. Bonds5

About 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid

3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 43700897) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID43700897
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
SMILESCC(Cl)C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C10H12ClNO3S/c1-6(11)10(15)12-7(5-9(13)14)8-3-2-4-16-8/h2-4,6-7H,5H2,1H3,(H,12,15)(H,13,14)
InChIKeyJEGWLFVKMGRKBB-UHFFFAOYSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 104684115
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 61179534
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid (CID 43700897) is 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid is CC(Cl)C(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is JEGWLFVKMGRKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-6(11)10(15)12-7(5-9(13)14)8-3-2-4-16-8/h2-4,6-7H,5H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid?
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 261.73 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43700897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).