(2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid

C15H16N2O3S — CID 943709

IUPAC(2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(C)nc2ccccc12)C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-9-7-14(11-5-3-4-6-12(11)16-9)21-8-13(15(19)20)17-10(2)18/h3-7,13H,8H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyCRKABFDBIFTCPB-ZDUSSCGKSA-N
MW304.37 g/mol
LogP2.22
Rot. Bonds5

About (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid (PubChem CID 943709) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid
PubChem CID943709
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name(2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(C)nc2ccccc12)C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-9-7-14(11-5-3-4-6-12(11)16-9)21-8-13(15(19)20)17-10(2)18/h3-7,13H,8H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyCRKABFDBIFTCPB-ZDUSSCGKSA-N
XLogP2.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid (CID 943709) is (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSc1cc(C)nc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid?
The InChIKey is CRKABFDBIFTCPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-7-14(11-5-3-4-6-12(11)16-9)21-8-13(15(19)20)17-10(2)18/h3-7,13H,8H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 943709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).