3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid

C12H14ClNO2S — CID 117432355

IUPAC3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(SC2CC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO2S/c13-9-5-7(10(14)6-12(15)16)1-4-11(9)17-8-2-3-8/h1,4-5,8,10H,2-3,6,14H2,(H,15,16)
InChIKeyIHQLJXVJKPPCAD-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.07
Rot. Bonds5

About 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid

3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid (PubChem CID 117432355) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid
PubChem CID117432355
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(SC2CC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO2S/c13-9-5-7(10(14)6-12(15)16)1-4-11(9)17-8-2-3-8/h1,4-5,8,10H,2-3,6,14H2,(H,15,16)
InChIKeyIHQLJXVJKPPCAD-UHFFFAOYSA-N
XLogP3.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid (CID 117432355) is 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid is NC(CC(=O)O)c1ccc(SC2CC2)c(Cl)c1.
What is the InChIKey of 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid?
The InChIKey is IHQLJXVJKPPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c13-9-5-7(10(14)6-12(15)16)1-4-11(9)17-8-2-3-8/h1,4-5,8,10H,2-3,6,14H2,(H,15,16).
What are the key properties of 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid?
3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid has a molecular weight of 271.77 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117432355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).