3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid

C11H13Cl2NO3S — CID 103790607

IUPAC3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H13Cl2NO3S/c1-6(2)14(4-3-9(15)16)11(17)7-5-8(12)18-10(7)13/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyQZVXUTKINKVMHB-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.38
Rot. Bonds5

About 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid

3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 103790607) has the molecular formula C11H13Cl2NO3S and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID103790607
Molecular FormulaC11H13Cl2NO3S
Molecular Weight310.20 g/mol
Exact Mass309.00
IUPAC Name3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H13Cl2NO3S/c1-6(2)14(4-3-9(15)16)11(17)7-5-8(12)18-10(7)13/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyQZVXUTKINKVMHB-UHFFFAOYSA-N
XLogP3.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-(2-hydroxyethyl)-N-propan-2-ylthiophene-3-carboxamide
CID 107963424
3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 60830580
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832093
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid
CID 120519957
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
2,5-dichloro-N-(3-chlorobutyl)thiophene-3-carboxamide
CID 107966047
3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 65100947
3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 60832442

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid (CID 103790607) is 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is QZVXUTKINKVMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3S/c1-6(2)14(4-3-9(15)16)11(17)7-5-8(12)18-10(7)13/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 310.20 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 103790607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).