(2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride

C11H22ClNO7 — CID 53376706

IUPAC(2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride
SMILESCC(C)[C@@](N)(C(=O)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C11H21NO7.ClH/c1-4(2)11(12,10(17)18)9-8(16)7(15)6(14)5(3-13)19-9;/h4-9,13-16H,3,12H2,1-2H3,(H,17,18);1H/t5-,6-,7+,8+,9+,11+;/m1./s1
InChIKeyUUPLBXIIJAMNKG-PGLQWXKGSA-N
MW315.75 g/mol
LogP-2.31
Rot. Bonds4

About (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride

(2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride (PubChem CID 53376706) has the molecular formula C11H22ClNO7 and a molecular weight of 315.75 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride
PubChem CID53376706
Molecular FormulaC11H22ClNO7
Molecular Weight315.75 g/mol
Exact Mass315.11
IUPAC Name(2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride
SMILESCC(C)[C@@](N)(C(=O)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C11H21NO7.ClH/c1-4(2)11(12,10(17)18)9-8(16)7(15)6(14)5(3-13)19-9;/h4-9,13-16H,3,12H2,1-2H3,(H,17,18);1H/t5-,6-,7+,8+,9+,11+;/m1./s1
InChIKeyUUPLBXIIJAMNKG-PGLQWXKGSA-N
XLogP-2.31
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.75
LogP ≤ 5-2.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride
CID 57411659
(3R,4R,5S,6R)-2-tert-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70960673
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(2S,3R)-2-amino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 50987407
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)oxane-3,4,5-triol
CID 101088444
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride (CID 53376706) is (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride is CC(C)[C@@](N)(C(=O)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride?
The InChIKey is UUPLBXIIJAMNKG-PGLQWXKGSA-N. The full InChI is InChI=1S/C11H21NO7.ClH/c1-4(2)11(12,10(17)18)9-8(16)7(15)6(14)5(3-13)19-9;/h4-9,13-16H,3,12H2,1-2H3,(H,17,18);1H/t5-,6-,7+,8+,9+,11+;/m1./s1.
What are the key properties of (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride?
(2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride has a molecular weight of 315.75 g/mol, XLogP of -2.31, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 53376706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).