3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid

C21H31N3O6 — CID 175889197

IUPAC3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid
SMILES[2H]CC([2H])C(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)O
InChIInChI=1S/C21H31N3O6/c1-4-21(5-2,20(27)28)23-18(26)16-6-7-17(24-9-15(10-24)29-3)19(22-16)30-12-14-8-13(14)11-25/h6-7,13-15,25H,4-5,8-12H2,1-3H3,(H,23,26)(H,27,28)/t13-,14-/m1/s1/i1D,4D/t4?,13-,14-,21?
InChIKeyNFAPMZZOFRNVDA-PPHZHZNASA-N
MW423.51 g/mol
LogP1.30
Rot. Bonds12

About 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid

3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 175889197) has the molecular formula C21H31N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid
PubChem CID175889197
Molecular FormulaC21H31N3O6
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid
SMILES[2H]CC([2H])C(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)O
InChIInChI=1S/C21H31N3O6/c1-4-21(5-2,20(27)28)23-18(26)16-6-7-17(24-9-15(10-24)29-3)19(22-16)30-12-14-8-13(14)11-25/h6-7,13-15,25H,4-5,8-12H2,1-3H3,(H,23,26)(H,27,28)/t13-,14-/m1/s1/i1D,4D/t4?,13-,14-,21?
InChIKeyNFAPMZZOFRNVDA-PPHZHZNASA-N
XLogP1.30
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid (CID 175889197) is 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid is [2H]CC([2H])C(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)O.
What is the InChIKey of 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid?
The InChIKey is NFAPMZZOFRNVDA-PPHZHZNASA-N. The full InChI is InChI=1S/C21H31N3O6/c1-4-21(5-2,20(27)28)23-18(26)16-6-7-17(24-9-15(10-24)29-3)19(22-16)30-12-14-8-13(14)11-25/h6-7,13-15,25H,4-5,8-12H2,1-3H3,(H,23,26)(H,27,28)/t13-,14-/m1/s1/i1D,4D/t4?,13-,14-,21?.
What are the key properties of 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid?
3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 423.51 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 175889197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).