2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid

C15H18ClNO3S — CID 60826867

IUPAC2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)CCCSc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H18ClNO3S/c16-11-3-7-13(8-4-11)21-9-1-2-14(18)17(10-15(19)20)12-5-6-12/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,19,20)
InChIKeyXZPWLKWHVJJOAO-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.29
Rot. Bonds8

About 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid

2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid (PubChem CID 60826867) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
PubChem CID60826867
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)CCCSc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H18ClNO3S/c16-11-3-7-13(8-4-11)21-9-1-2-14(18)17(10-15(19)20)12-5-6-12/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,19,20)
InChIKeyXZPWLKWHVJJOAO-UHFFFAOYSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43577284
2-[3-(4-chlorophenyl)propanoyl-cyclopropylamino]acetic acid
CID 119194779
2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
CID 43092152
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143
2-[cyclopropyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
CID 54945815
4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
CID 78843977
3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid
CID 60844706
N-cyclobutyl-N-(2-hydroxyethyl)-4-phenylsulfanylbutanamide
CID 102684582
2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid
CID 43655413
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
CID 43407471
3-(4-chlorophenyl)sulfanyl-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119824335
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]-cyclopropylamino]acetate
CID 61410210

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid (CID 60826867) is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid is O=C(O)CN(C(=O)CCCSc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid?
The InChIKey is XZPWLKWHVJJOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-11-3-7-13(8-4-11)21-9-1-2-14(18)17(10-15(19)20)12-5-6-12/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,19,20).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid?
2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid has a molecular weight of 327.83 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 60826867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).