butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C19H21Cl2N3O5 — CID 166682339

About butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 166682339) has the molecular formula C19H21Cl2N3O5 and a molecular weight of 442.30 g/mol. Its IUPAC name is butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 166682339
• Molecular Formula: C19H21Cl2N3O5
• Molecular Weight: 442.30 g/mol
• Exact Mass: 441.09
• IUPAC Name: butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: CCC(C)OC(=O)[C@H](Cc1ncc(Cl)cc1Cl)NC(=O)c1nccc(OC)c1O
• InChI: InChI=1S/C19H21Cl2N3O5/c1-4-10(2)29-19(27)14(8-13-12(21)7-11(20)9-23-13)24-18(26)16-17(25)15(28-3)5-6-22-16/h5-7,9-10,14,25H,4,8H2,1-3H3,(H,24,26)/t10?,14-/m0/s1
• InChIKey: OETCMMYKJCDOBV-SBNLOKMTSA-N
• XLogP: 3.18
• TPSA: 110.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.30
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 166682339) is butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is CCC(C)OC(=O)[C@H](Cc1ncc(Cl)cc1Cl)NC(=O)c1nccc(OC)c1O.

What is the InChIKey of butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is OETCMMYKJCDOBV-SBNLOKMTSA-N. The full InChI is InChI=1S/C19H21Cl2N3O5/c1-4-10(2)29-19(27)14(8-13-12(21)7-11(20)9-23-13)24-18(26)16-17(25)15(28-3)5-6-22-16/h5-7,9-10,14,25H,4,8H2,1-3H3,(H,24,26)/t10?,14-/m0/s1.

What are the key properties of butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 442.30 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl (2S)-3-(3,5-dichloro-2-pyridinyl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 166682339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).