2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid

C14H15Cl2NO3S — CID 119213243

IUPAC2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H15Cl2NO3S/c1-7(21-11-6-9(15)4-5-10(11)16)13(18)17-12(14(19)20)8-2-3-8/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyYNLJHZTZNKRURW-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.45
Rot. Bonds6

About 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid

2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid (PubChem CID 119213243) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid
PubChem CID119213243
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Name2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H15Cl2NO3S/c1-7(21-11-6-9(15)4-5-10(11)16)13(18)17-12(14(19)20)8-2-3-8/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyYNLJHZTZNKRURW-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
CID 119213148
2-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
CID 62695742
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8736586
(2R)-N-cyclohexyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 7870552
N-(4-aminocyclohexyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119477035
2-(2,5-dichlorophenyl)sulfanyl-N-pyrrolidin-3-ylpropanamide
CID 119452175
2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid
CID 120702240
(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 8736537
2-(2,5-dichlorophenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512562
2-(2,5-dichlorophenyl)sulfanyl-N-piperidin-3-ylpropanamide
CID 119427017
2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 76954378
2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
CID 111433355

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid (CID 119213243) is 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid is CC(Sc1cc(Cl)ccc1Cl)C(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid?
The InChIKey is YNLJHZTZNKRURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c1-7(21-11-6-9(15)4-5-10(11)16)13(18)17-12(14(19)20)8-2-3-8/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid?
2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid has a molecular weight of 348.25 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid is sourced from PubChem (CID 119213243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).