(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C24H29ClFN3O3 — CID 134394578

IUPAC(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cccc(F)c1Cl
InChIInChI=1S/C24H29ClFN3O3/c25-21-18(10-6-11-19(21)26)23(30)29-20(24(31)32)12-5-3-1-2-4-9-17-14-13-16-8-7-15-27-22(16)28-17/h6,10-11,13-14,20H,1-5,7-9,12,15H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyIWFXEDBXLRSBQR-FQEVSTJZSA-N
MW461.97 g/mol
LogP5.00
Rot. Bonds11

About (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 134394578) has the molecular formula C24H29ClFN3O3 and a molecular weight of 461.97 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID134394578
Molecular FormulaC24H29ClFN3O3
Molecular Weight461.97 g/mol
Exact Mass461.19
IUPAC Name(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cccc(F)c1Cl
InChIInChI=1S/C24H29ClFN3O3/c25-21-18(10-6-11-19(21)26)23(30)29-20(24(31)32)12-5-3-1-2-4-9-17-14-13-16-8-7-15-27-22(16)28-17/h6,10-11,13-14,20H,1-5,7-9,12,15H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyIWFXEDBXLRSBQR-FQEVSTJZSA-N
XLogP5.00
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 134394578) is (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cccc(F)c1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is IWFXEDBXLRSBQR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29ClFN3O3/c25-21-18(10-6-11-19(21)26)23(30)29-20(24(31)32)12-5-3-1-2-4-9-17-14-13-16-8-7-15-27-22(16)28-17/h6,10-11,13-14,20H,1-5,7-9,12,15H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 461.97 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 134394578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).