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

C26H29N3O4 — CID 24866516

IUPAC(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(=O)O)cc2)n1
InChIInChI=1S/C26H29N3O4/c1-17-6-4-7-18(2)24(17)25(30)29-22(26(31)32)16-19-10-12-21(13-11-19)33-15-14-20-8-5-9-23(27-3)28-20/h4-13,22H,14-16H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyTWZMXULIICKEJC-QFIPXVFZSA-N
MW447.54 g/mol
LogP3.79
Rot. Bonds10

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

(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24866516) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID24866516
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(=O)O)cc2)n1
InChIInChI=1S/C26H29N3O4/c1-17-6-4-7-18(2)24(17)25(30)29-22(26(31)32)16-19-10-12-21(13-11-19)33-15-14-20-8-5-9-23(27-3)28-20/h4-13,22H,14-16H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyTWZMXULIICKEJC-QFIPXVFZSA-N
XLogP3.79
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24866516) is (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is TWZMXULIICKEJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17-6-4-7-18(2)24(17)25(30)29-22(26(31)32)16-19-10-12-21(13-11-19)33-15-14-20-8-5-9-23(27-3)28-20/h4-13,22H,14-16H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 447.54 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24866516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).