(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid

C11H21NO8 — CID 7909378

IUPAC(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H21NO8/c1-4(2)6(11(19)20)12-10(18)9(17)8(16)7(15)5(14)3-13/h4-9,13-17H,3H2,1-2H3,(H,12,18)(H,19,20)/t5-,6+,7-,8-,9-/m1/s1
InChIKeyARPJJMSZXXSGRQ-ANZWQOBJSA-N
MW295.29 g/mol
LogP-3.35
Rot. Bonds8

About (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid (PubChem CID 7909378) has the molecular formula C11H21NO8 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
PubChem CID7909378
Molecular FormulaC11H21NO8
Molecular Weight295.29 g/mol
Exact Mass295.13
IUPAC Name(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H21NO8/c1-4(2)6(11(19)20)12-10(18)9(17)8(16)7(15)5(14)3-13/h4-9,13-17H,3H2,1-2H3,(H,12,18)(H,19,20)/t5-,6+,7-,8-,9-/m1/s1
InChIKeyARPJJMSZXXSGRQ-ANZWQOBJSA-N
XLogP-3.35
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.29
LogP ≤ 5-3.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid (CID 7909378) is (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid?
The InChIKey is ARPJJMSZXXSGRQ-ANZWQOBJSA-N. The full InChI is InChI=1S/C11H21NO8/c1-4(2)6(11(19)20)12-10(18)9(17)8(16)7(15)5(14)3-13/h4-9,13-17H,3H2,1-2H3,(H,12,18)(H,19,20)/t5-,6+,7-,8-,9-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid has a molecular weight of 295.29 g/mol, XLogP of -3.35, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid is sourced from PubChem (CID 7909378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).