(2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C24H33N3O4S — CID 18346110

IUPAC(2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H33N3O4S/c28-24(29)22(27-32(30,31)18-19-10-5-4-6-11-19)14-8-3-1-2-7-13-21-16-15-20-12-9-17-25-23(20)26-21/h4-6,10-11,15-16,22,27H,1-3,7-9,12-14,17-18H2,(H,25,26)(H,28,29)/t22-/m0/s1
InChIKeyNNXKXMCNCUQSSZ-QFIPXVFZSA-N
MW459.61 g/mol
LogP3.90
Rot. Bonds13

About (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 18346110) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID18346110
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H33N3O4S/c28-24(29)22(27-32(30,31)18-19-10-5-4-6-11-19)14-8-3-1-2-7-13-21-16-15-20-12-9-17-25-23(20)26-21/h4-6,10-11,15-16,22,27H,1-3,7-9,12-14,17-18H2,(H,25,26)(H,28,29)/t22-/m0/s1
InChIKeyNNXKXMCNCUQSSZ-QFIPXVFZSA-N
XLogP3.90
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 18346110) is (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is NNXKXMCNCUQSSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H33N3O4S/c28-24(29)22(27-32(30,31)18-19-10-5-4-6-11-19)14-8-3-1-2-7-13-21-16-15-20-12-9-17-25-23(20)26-21/h4-6,10-11,15-16,22,27H,1-3,7-9,12-14,17-18H2,(H,25,26)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 459.61 g/mol, XLogP of 3.90, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 18346110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).