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

C24H25N3O4 — CID 59665495

IUPAC(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)n1
InChIInChI=1S/C24H25N3O4/c1-25-22-9-5-8-19(26-22)14-15-31-20-12-10-17(11-13-20)16-21(24(29)30)27-23(28)18-6-3-2-4-7-18/h2-13,21H,14-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyLBMGZTODNZDURL-NRFANRHFSA-N
MW419.48 g/mol
LogP3.17
Rot. Bonds10

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

(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 59665495) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID59665495
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)n1
InChIInChI=1S/C24H25N3O4/c1-25-22-9-5-8-19(26-22)14-15-31-20-12-10-17(11-13-20)16-21(24(29)30)27-23(28)18-6-3-2-4-7-18/h2-13,21H,14-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyLBMGZTODNZDURL-NRFANRHFSA-N
XLogP3.17
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 59665495) is (2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is LBMGZTODNZDURL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-25-22-9-5-8-19(26-22)14-15-31-20-12-10-17(11-13-20)16-21(24(29)30)27-23(28)18-6-3-2-4-7-18/h2-13,21H,14-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 59665495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).