(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid

C18H23N3O4S — CID 42536978

IUPAC(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCOc1ccc2nc(C)cc(SC[C@@H](NC(=O)CN(C)C)C(=O)O)c2c1
InChIInChI=1S/C18H23N3O4S/c1-11-7-16(13-8-12(25-4)5-6-14(13)19-11)26-10-15(18(23)24)20-17(22)9-21(2)3/h5-8,15H,9-10H2,1-4H3,(H,20,22)(H,23,24)/t15-/m1/s1
InChIKeySOUPDXWXFPYSLA-OAHLLOKOSA-N
MW377.47 g/mol
LogP1.77
Rot. Bonds8

About (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid

(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid (PubChem CID 42536978) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
PubChem CID42536978
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCOc1ccc2nc(C)cc(SC[C@@H](NC(=O)CN(C)C)C(=O)O)c2c1
InChIInChI=1S/C18H23N3O4S/c1-11-7-16(13-8-12(25-4)5-6-14(13)19-11)26-10-15(18(23)24)20-17(22)9-21(2)3/h5-8,15H,9-10H2,1-4H3,(H,20,22)(H,23,24)/t15-/m1/s1
InChIKeySOUPDXWXFPYSLA-OAHLLOKOSA-N
XLogP1.77
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid (CID 42536978) is (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid is COc1ccc2nc(C)cc(SC[C@@H](NC(=O)CN(C)C)C(=O)O)c2c1.
What is the InChIKey of (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The InChIKey is SOUPDXWXFPYSLA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11-7-16(13-8-12(25-4)5-6-14(13)19-11)26-10-15(18(23)24)20-17(22)9-21(2)3/h5-8,15H,9-10H2,1-4H3,(H,20,22)(H,23,24)/t15-/m1/s1.
What are the key properties of (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid has a molecular weight of 377.47 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 42536978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).