(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C26H28FN3O4 — CID 69244056

IUPAC(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O
InChIInChI=1S/C26H28FN3O4/c1-3-18-16-19(27)9-12-22(18)25(31)30-23(26(32)33)15-17-7-10-21(11-8-17)34-14-13-20-5-4-6-24(28-2)29-20/h4-12,16,23H,3,13-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyFEOYKJVLQOYKSD-QHCPKHFHSA-N
MW465.53 g/mol
LogP3.87
Rot. Bonds11

About (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 69244056) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID69244056
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Name(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O
InChIInChI=1S/C26H28FN3O4/c1-3-18-16-19(27)9-12-22(18)25(31)30-23(26(32)33)15-17-7-10-21(11-8-17)34-14-13-20-5-4-6-24(28-2)29-20/h4-12,16,23H,3,13-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyFEOYKJVLQOYKSD-QHCPKHFHSA-N
XLogP3.87
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 24866516
CID 25025730
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CID 25025937
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CID 59665480
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CID 68901306
CID 68901306
CID 71550913
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CID 16665100
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CID 22319462
CID 22319462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 69244056) is (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is FEOYKJVLQOYKSD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-3-18-16-19(27)9-12-22(18)25(31)30-23(26(32)33)15-17-7-10-21(11-8-17)34-14-13-20-5-4-6-24(28-2)29-20/h4-12,16,23H,3,13-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 465.53 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69244056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).