(2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C22H28N4O5S — CID 15462235

IUPAC(2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(CCCCc1ccc2c(n1)NCCC2)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H28N4O5S/c27-20(11-5-4-8-17-13-12-16-7-6-14-23-21(16)25-17)24-15-19(22(28)29)26-32(30,31)18-9-2-1-3-10-18/h1-3,9-10,12-13,19,26H,4-8,11,14-15H2,(H,23,25)(H,24,27)(H,28,29)/t19-/m0/s1
InChIKeyLTSYOWOYZKAEHL-IBGZPJMESA-N
MW460.56 g/mol
LogP1.70
Rot. Bonds11

About (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 15462235) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID15462235
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(CCCCc1ccc2c(n1)NCCC2)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H28N4O5S/c27-20(11-5-4-8-17-13-12-16-7-6-14-23-21(16)25-17)24-15-19(22(28)29)26-32(30,31)18-9-2-1-3-10-18/h1-3,9-10,12-13,19,26H,4-8,11,14-15H2,(H,23,25)(H,24,27)(H,28,29)/t19-/m0/s1
InChIKeyLTSYOWOYZKAEHL-IBGZPJMESA-N
XLogP1.70
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-benzoylamino}-propionic acid
CID 10255701
3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino}-2-(4-iodo-benzenesulfonylamino)-propionic acid
CID 10348465
3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino}-2-benzenesulfonylamino-propionic acid
CID 10814133
2-((S)-(1R,7S)-7,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept-1-ylmethanesulfonylamino)-3-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-benzoylamino}-propionic acid
CID 44366409
(S)-3-(5-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-2-(toluene-4-sulfonylamino)-propionic acid
CID 44393849
(S)-2-((1S,4R)-7,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept-1-ylmethanesulfonylamino)-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 44394057
3-(5-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 9901104
3-(3-Fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 10111539
(S)-2-Cyclohexylmethanesulfonylamino-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 18346108
(S)-2-Phenylmethanesulfonylamino-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 18346110
4-(1,2,3,4-Tetrahydro-1,8-naphthyridin-7-yl)butanoyl-glycyl-beta-alanine
CID 21699778
(S)-2-(3-Benzyl-ureido)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 21967988

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 15462235) is (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is O=C(CCCCc1ccc2c(n1)NCCC2)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is LTSYOWOYZKAEHL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O5S/c27-20(11-5-4-8-17-13-12-16-7-6-14-23-21(16)25-17)24-15-19(22(28)29)26-32(30,31)18-9-2-1-3-10-18/h1-3,9-10,12-13,19,26H,4-8,11,14-15H2,(H,23,25)(H,24,27)(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 460.56 g/mol, XLogP of 1.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 15462235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).