(2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid

C16H29NO7 — CID 101381175

About (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid

(2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid (PubChem CID 101381175) has the molecular formula C16H29NO7 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid
• PubChem CID: 101381175
• Molecular Formula: C16H29NO7
• Molecular Weight: 347.41 g/mol
• Exact Mass: 347.19
• IUPAC Name: (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid
• SMILES: CC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)O)C(=O)O
• InChI: InChI=1S/C16H29NO7/c1-9(2)10(12(18)19)23-13(20)11(16(6,7)22)17(8)14(21)24-15(3,4)5/h9-11,22H,1-8H3,(H,18,19)/t10-,11-/m1/s1
• InChIKey: YKORNOQZLVESTF-GHMZBOCLSA-N
• XLogP: 1.65
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.41
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid (CID 101381175) is (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid is CC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)O)C(=O)O.

What is the InChIKey of (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid?

The InChIKey is YKORNOQZLVESTF-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H29NO7/c1-9(2)10(12(18)19)23-13(20)11(16(6,7)22)17(8)14(21)24-15(3,4)5/h9-11,22H,1-8H3,(H,18,19)/t10-,11-/m1/s1.

What are the key properties of (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid?

(2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid has a molecular weight of 347.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid is sourced from PubChem (CID 101381175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).