(2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid

C20H24N4O6S — CID 59100124

IUPAC(2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCC1CCc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2C1
InChIInChI=1S/C20H24N4O6S/c21-10-13-6-7-15-8-14(9-18(25)24(15)12-13)19(26)22-11-17(20(27)28)23-31(29,30)16-4-2-1-3-5-16/h1-5,8-9,13,17,23H,6-7,10-12,21H2,(H,22,26)(H,27,28)/t13?,17-/m0/s1
InChIKeyPZRSUSDEAUKFTC-RUINGEJQSA-N
MW448.50 g/mol
LogP-0.47
Rot. Bonds8

About (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid

(2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid (PubChem CID 59100124) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
PubChem CID59100124
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name(2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCC1CCc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2C1
InChIInChI=1S/C20H24N4O6S/c21-10-13-6-7-15-8-14(9-18(25)24(15)12-13)19(26)22-11-17(20(27)28)23-31(29,30)16-4-2-1-3-5-16/h1-5,8-9,13,17,23H,6-7,10-12,21H2,(H,22,26)(H,27,28)/t13?,17-/m0/s1
InChIKeyPZRSUSDEAUKFTC-RUINGEJQSA-N
XLogP-0.47
TPSA160.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The IUPAC name of (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid (CID 59100124) is (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid.
What is the SMILES notation for (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The canonical SMILES for (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid is NCC1CCc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2C1.
What is the InChIKey of (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The InChIKey is PZRSUSDEAUKFTC-RUINGEJQSA-N. The full InChI is InChI=1S/C20H24N4O6S/c21-10-13-6-7-15-8-14(9-18(25)24(15)12-13)19(26)22-11-17(20(27)28)23-31(29,30)16-4-2-1-3-5-16/h1-5,8-9,13,17,23H,6-7,10-12,21H2,(H,22,26)(H,27,28)/t13?,17-/m0/s1.
What are the key properties of (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
(2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid has a molecular weight of 448.50 g/mol, XLogP of -0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid is sourced from PubChem (CID 59100124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).