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

C16H29NO7 — CID 101381175

IUPAC(2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid
SMILESCC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)O)C(=O)O
InChIInChI=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
InChIKeyYKORNOQZLVESTF-GHMZBOCLSA-N
MW347.41 g/mol
LogP1.65
Rot. Bonds6

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 CID101381175
Molecular FormulaC16H29NO7
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Name(2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid
SMILESCC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)O)C(=O)O
InChIInChI=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
InChIKeyYKORNOQZLVESTF-GHMZBOCLSA-N
XLogP1.65
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).