(2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid

C23H26N4O7S — CID 56618133

IUPAC(2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCCCCOc1ccn2c(=O)cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1
InChIInChI=1S/C23H26N4O7S/c24-9-4-5-11-34-18-8-10-27-17(14-18)12-16(13-21(27)28)22(29)25-15-20(23(30)31)26-35(32,33)19-6-2-1-3-7-19/h1-3,6-8,10,12-14,20,26H,4-5,9,11,15,24H2,(H,25,29)(H,30,31)/t20-/m0/s1
InChIKeyPHLOARSJMAQALY-FQEVSTJZSA-N
MW502.55 g/mol
LogP0.58
Rot. Bonds12

About (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid

(2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid (PubChem CID 56618133) has the molecular formula C23H26N4O7S and a molecular weight of 502.55 g/mol. Its IUPAC name is (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
PubChem CID56618133
Molecular FormulaC23H26N4O7S
Molecular Weight502.55 g/mol
Exact Mass502.15
IUPAC Name(2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCCCCOc1ccn2c(=O)cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1
InChIInChI=1S/C23H26N4O7S/c24-9-4-5-11-34-18-8-10-27-17(14-18)12-16(13-21(27)28)22(29)25-15-20(23(30)31)26-35(32,33)19-6-2-1-3-7-19/h1-3,6-8,10,12-14,20,26H,4-5,9,11,15,24H2,(H,25,29)(H,30,31)/t20-/m0/s1
InChIKeyPHLOARSJMAQALY-FQEVSTJZSA-N
XLogP0.58
TPSA169.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid with MolForge

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Related Compounds

5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium
CID 135972090
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 chloride
CID 160658973
(2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 56622178
2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid
CID 22988058
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
(2S)-3-[[7-(aminomethyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 59100124
(2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid
CID 163743146
CID 59100116
CID 59100116
3-[[5-(2-aminoethylcarbamoyl)furan-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 23398260
(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-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The IUPAC name of (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid (CID 56618133) is (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid.
What is the SMILES notation for (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The canonical SMILES for (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid is NCCCCOc1ccn2c(=O)cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1.
What is the InChIKey of (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The InChIKey is PHLOARSJMAQALY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O7S/c24-9-4-5-11-34-18-8-10-27-17(14-18)12-16(13-21(27)28)22(29)25-15-20(23(30)31)26-35(32,33)19-6-2-1-3-7-19/h1-3,6-8,10,12-14,20,26H,4-5,9,11,15,24H2,(H,25,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
(2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid has a molecular weight of 502.55 g/mol, XLogP of 0.58, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid is sourced from PubChem (CID 56618133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).