(2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid

C19H19N3O4S — CID 177279917

IUPAC(2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc3ncccc23)cc1C[C@H](N)C(=O)O
InChIInChI=1S/C19H19N3O4S/c1-12-7-8-14(10-13(12)11-16(20)19(23)24)22-27(25,26)18-6-2-5-17-15(18)4-3-9-21-17/h2-10,16,22H,11,20H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyNQMBIWUEMZYNLO-INIZCTEOSA-N
MW385.45 g/mol
LogP2.30
Rot. Bonds6

About (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid

(2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid (PubChem CID 177279917) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid
PubChem CID177279917
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc3ncccc23)cc1C[C@H](N)C(=O)O
InChIInChI=1S/C19H19N3O4S/c1-12-7-8-14(10-13(12)11-16(20)19(23)24)22-27(25,26)18-6-2-5-17-15(18)4-3-9-21-17/h2-10,16,22H,11,20H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyNQMBIWUEMZYNLO-INIZCTEOSA-N
XLogP2.30
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid (CID 177279917) is (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid is Cc1ccc(NS(=O)(=O)c2cccc3ncccc23)cc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid?
The InChIKey is NQMBIWUEMZYNLO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-12-7-8-14(10-13(12)11-16(20)19(23)24)22-27(25,26)18-6-2-5-17-15(18)4-3-9-21-17/h2-10,16,22H,11,20H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid?
(2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid has a molecular weight of 385.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-methyl-5-(quinolin-5-ylsulfonylamino)phenyl]propanoic acid is sourced from PubChem (CID 177279917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).