1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid

C21H33N3O8 — CID 170107458

IUPAC1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(C)C(N)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](N)C(C)C)[C@@H](CO)O[C@H]1N1C=CCC(C(=O)O)=C1
InChIInChI=1S/C21H33N3O8/c1-10(2)14(22)20(28)31-16-13(9-25)30-18(17(16)32-21(29)15(23)11(3)4)24-7-5-6-12(8-24)19(26)27/h5,7-8,10-11,13-18,25H,6,9,22-23H2,1-4H3,(H,26,27)/t13-,14+,15?,16-,17-,18-/m1/s1
InChIKeyKZQROKXTCBZBOA-CYLNWZRHSA-N
MW455.51 g/mol
LogP-0.32
Rot. Bonds9

About 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid

1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 170107458) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
PubChem CID170107458
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(C)C(N)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](N)C(C)C)[C@@H](CO)O[C@H]1N1C=CCC(C(=O)O)=C1
InChIInChI=1S/C21H33N3O8/c1-10(2)14(22)20(28)31-16-13(9-25)30-18(17(16)32-21(29)15(23)11(3)4)24-7-5-6-12(8-24)19(26)27/h5,7-8,10-11,13-18,25H,6,9,22-23H2,1-4H3,(H,26,27)/t13-,14+,15?,16-,17-,18-/m1/s1
InChIKeyKZQROKXTCBZBOA-CYLNWZRHSA-N
XLogP-0.32
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 170107458) is 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is CC(C)C(N)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](N)C(C)C)[C@@H](CO)O[C@H]1N1C=CCC(C(=O)O)=C1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The InChIKey is KZQROKXTCBZBOA-CYLNWZRHSA-N. The full InChI is InChI=1S/C21H33N3O8/c1-10(2)14(22)20(28)31-16-13(9-25)30-18(17(16)32-21(29)15(23)11(3)4)24-7-5-6-12(8-24)19(26)27/h5,7-8,10-11,13-18,25H,6,9,22-23H2,1-4H3,(H,26,27)/t13-,14+,15?,16-,17-,18-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of -0.32, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 170107458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).