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

C27H28FN3O5 — CID 69243140

IUPAC(2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid
SMILESCCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O
InChIInChI=1S/C27H28FN3O5/c1-2-18-16-19(28)5-9-22(18)26(32)31-23(27(33)34)15-17-3-7-21(8-4-17)35-13-11-20-6-10-24-25(30-20)29-12-14-36-24/h3-10,16,23H,2,11-15H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1
InChIKeyPROVUKXMZHWOQM-QHCPKHFHSA-N
MW493.54 g/mol
LogP3.63
Rot. Bonds10

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

(2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid (PubChem CID 69243140) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is (2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid
PubChem CID69243140
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Name(2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid
SMILESCCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O
InChIInChI=1S/C27H28FN3O5/c1-2-18-16-19(28)5-9-22(18)26(32)31-23(27(33)34)15-17-3-7-21(8-4-17)35-13-11-20-6-10-24-25(30-20)29-12-14-36-24/h3-10,16,23H,2,11-15H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1
InChIKeyPROVUKXMZHWOQM-QHCPKHFHSA-N
XLogP3.63
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid (CID 69243140) is (2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid is CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid?
The InChIKey is PROVUKXMZHWOQM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-2-18-16-19(28)5-9-22(18)26(32)31-23(27(33)34)15-17-3-7-21(8-4-17)35-13-11-20-6-10-24-25(30-20)29-12-14-36-24/h3-10,16,23H,2,11-15H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid has a molecular weight of 493.54 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 69243140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).