(3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid

C22H20N4O6S — CID 10139954

IUPAC(3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
SMILESN#C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C(N)=O)cc1OCCc1cccc2ncccc12
InChIInChI=1S/C22H20N4O6S/c23-13-16(12-21(27)28)26-33(30,31)20-7-6-15(22(24)29)11-19(20)32-10-8-14-3-1-5-18-17(14)4-2-9-25-18/h1-7,9,11,16,26H,8,10,12H2,(H2,24,29)(H,27,28)/t16-/m1/s1
InChIKeyKDUQKQQPLJPGOK-MRXNPFEDSA-N
MW468.49 g/mol
LogP1.60
Rot. Bonds10

About (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid

(3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid (PubChem CID 10139954) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
PubChem CID10139954
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name(3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
SMILESN#C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C(N)=O)cc1OCCc1cccc2ncccc12
InChIInChI=1S/C22H20N4O6S/c23-13-16(12-21(27)28)26-33(30,31)20-7-6-15(22(24)29)11-19(20)32-10-8-14-3-1-5-18-17(14)4-2-9-25-18/h1-7,9,11,16,26H,8,10,12H2,(H2,24,29)(H,27,28)/t16-/m1/s1
InChIKeyKDUQKQQPLJPGOK-MRXNPFEDSA-N
XLogP1.60
TPSA172.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid with MolForge

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Related Compounds

3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
CID 22504167
3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid
CID 22503995
3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid
CID 22504245
tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 86588227
3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87952733
(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952745
3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 10187714
tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 86588208
3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 22504147
N-(1-cyanobutyl)quinoline-5-sulfonamide
CID 115755821
tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate
CID 86588234
3-quinolin-5-ylpropanoic acid
CID 81224223

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid?
The IUPAC name of (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid (CID 10139954) is (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid.
What is the SMILES notation for (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid?
The canonical SMILES for (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid is N#C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C(N)=O)cc1OCCc1cccc2ncccc12.
What is the InChIKey of (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid?
The InChIKey is KDUQKQQPLJPGOK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20N4O6S/c23-13-16(12-21(27)28)26-33(30,31)20-7-6-15(22(24)29)11-19(20)32-10-8-14-3-1-5-18-17(14)4-2-9-25-18/h1-7,9,11,16,26H,8,10,12H2,(H2,24,29)(H,27,28)/t16-/m1/s1.
What are the key properties of (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid?
(3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid has a molecular weight of 468.49 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid is sourced from PubChem (CID 10139954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).