(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid

C25H23ClFN3O5 — CID 59665361

IUPAC(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C25H23ClFN3O5/c26-18-2-1-3-19(27)22(18)24(31)30-20(25(32)33)14-15-4-7-17(8-5-15)34-12-10-16-6-9-21-23(29-16)28-11-13-35-21/h1-9,20H,10-14H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyASNGNTVRCTZXIN-FQEVSTJZSA-N
MW499.93 g/mol
LogP3.73
Rot. Bonds9

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid (PubChem CID 59665361) has the molecular formula C25H23ClFN3O5 and a molecular weight of 499.93 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
PubChem CID59665361
Molecular FormulaC25H23ClFN3O5
Molecular Weight499.93 g/mol
Exact Mass499.13
IUPAC Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C25H23ClFN3O5/c26-18-2-1-3-19(27)22(18)24(31)30-20(25(32)33)14-15-4-7-17(8-5-15)34-12-10-16-6-9-21-23(29-16)28-11-13-35-21/h1-9,20H,10-14H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyASNGNTVRCTZXIN-FQEVSTJZSA-N
XLogP3.73
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic 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-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid (CID 59665361) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is ASNGNTVRCTZXIN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23ClFN3O5/c26-18-2-1-3-19(27)22(18)24(31)30-20(25(32)33)14-15-4-7-17(8-5-15)34-12-10-16-6-9-21-23(29-16)28-11-13-35-21/h1-9,20H,10-14H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 499.93 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 59665361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).