(2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid

C21H22N4O7S — CID 56622178

IUPAC(2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1
InChIInChI=1S/C21H22N4O7S/c22-8-9-32-16-7-6-15-10-14(11-19(26)25(15)13-16)20(27)23-12-18(21(28)29)24-33(30,31)17-4-2-1-3-5-17/h1-7,10-11,13,18,24H,8-9,12,22H2,(H,23,27)(H,28,29)/t18-/m0/s1
InChIKeyCRYDXRIEHQVMKF-SFHVURJKSA-N
MW474.50 g/mol
LogP-0.20
Rot. Bonds10

About (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid

(2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid (PubChem CID 56622178) has the molecular formula C21H22N4O7S and a molecular weight of 474.50 g/mol. Its IUPAC name is (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
PubChem CID56622178
Molecular FormulaC21H22N4O7S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name(2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1
InChIInChI=1S/C21H22N4O7S/c22-8-9-32-16-7-6-15-10-14(11-19(26)25(15)13-16)20(27)23-12-18(21(28)29)24-33(30,31)17-4-2-1-3-5-17/h1-7,10-11,13,18,24H,8-9,12,22H2,(H,23,27)(H,28,29)/t18-/m0/s1
InChIKeyCRYDXRIEHQVMKF-SFHVURJKSA-N
XLogP-0.20
TPSA169.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The IUPAC name of (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid (CID 56622178) is (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid.
What is the SMILES notation for (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The canonical SMILES for (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid is NCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1.
What is the InChIKey of (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The InChIKey is CRYDXRIEHQVMKF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O7S/c22-8-9-32-16-7-6-15-10-14(11-19(26)25(15)13-16)20(27)23-12-18(21(28)29)24-33(30,31)17-4-2-1-3-5-17/h1-7,10-11,13,18,24H,8-9,12,22H2,(H,23,27)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
(2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid has a molecular weight of 474.50 g/mol, XLogP of -0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid is sourced from PubChem (CID 56622178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).