(2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C11H21NO6 — CID 102381243

IUPAC(2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)C[C@H](N)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO6/c1-4(2)3-5(12)9-7(14)6(13)8(15)10(18-9)11(16)17/h4-10,13-15H,3,12H2,1-2H3,(H,16,17)/t5-,6+,7+,8-,9-,10-/m0/s1
InChIKeyYXQYRELCZIOZLU-RSMBCMNPSA-N
MW263.29 g/mol
LogP-1.71
Rot. Bonds4

About (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 102381243) has the molecular formula C11H21NO6 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID102381243
Molecular FormulaC11H21NO6
Molecular Weight263.29 g/mol
Exact Mass263.14
IUPAC Name(2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)C[C@H](N)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO6/c1-4(2)3-5(12)9-7(14)6(13)8(15)10(18-9)11(16)17/h4-10,13-15H,3,12H2,1-2H3,(H,16,17)/t5-,6+,7+,8-,9-,10-/m0/s1
InChIKeyYXQYRELCZIOZLU-RSMBCMNPSA-N
XLogP-1.71
TPSA133.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 102381243) is (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)C[C@H](N)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is YXQYRELCZIOZLU-RSMBCMNPSA-N. The full InChI is InChI=1S/C11H21NO6/c1-4(2)3-5(12)9-7(14)6(13)8(15)10(18-9)11(16)17/h4-10,13-15H,3,12H2,1-2H3,(H,16,17)/t5-,6+,7+,8-,9-,10-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of -1.71, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102381243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).