(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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Related Compounds

2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid
CID 22988058
(2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 56618133
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate
CID 56610650
3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride
CID 159125656
CID 59100116
CID 59100116
3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium
CID 135706639
5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium
CID 135972090
5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium chloride
CID 160658973
(2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid
CID 163743146
3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium
CID 135972091
(2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 59100124
(2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 86754336

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).