(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid

C22H27FN2O4 — CID 10201122

IUPAC(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)O
InChIInChI=1S/C22H27FN2O4/c1-2-28-21(22(26)27)14-16-4-7-18(8-5-16)24-10-3-11-25-12-13-29-20-15-17(23)6-9-19(20)25/h4-9,15,21,24H,2-3,10-14H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyHEOPYTCRWHVKAU-NRFANRHFSA-N
MW402.47 g/mol
LogP3.56
Rot. Bonds10

About (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid (PubChem CID 10201122) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
PubChem CID10201122
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)O
InChIInChI=1S/C22H27FN2O4/c1-2-28-21(22(26)27)14-16-4-7-18(8-5-16)24-10-3-11-25-12-13-29-20-15-17(23)6-9-19(20)25/h4-9,15,21,24H,2-3,10-14H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyHEOPYTCRWHVKAU-NRFANRHFSA-N
XLogP3.56
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-Ethoxy-3-{4-[2-(10H-phenoxazin-10-YL)ethoxy]phenyl}propanoic acid
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Ragaglitazar
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(S)-3-[4-(2-Diphenylamino-ethoxy)-phenyl]-2-ethoxy-propionic acid
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4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
CID 51354562
(2-{2-[4-(6-Fluoro-hexyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 9910503
{2-[2-(4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 9931437
{2-[2-((R)-4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 10112293
(2-{2-[4-(4-Methoxy-butyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 10158648
(2-{2-[4-(6,6-Difluoro-heptyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 10161728
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
[2-(4-Methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 2456362
(2-{2-[3-Oxo-4-(6-oxo-heptyl)-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 11154887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid (CID 10201122) is (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?
The InChIKey is HEOPYTCRWHVKAU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-2-28-21(22(26)27)14-16-4-7-18(8-5-16)24-10-3-11-25-12-13-29-20-15-17(23)6-9-19(20)25/h4-9,15,21,24H,2-3,10-14H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid has a molecular weight of 402.47 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid is sourced from PubChem (CID 10201122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).