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

C11H21NO7S — CID 87149966

IUPAC(2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid
SMILESCC(C)(S)[C@H](NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C11H21NO7S/c1-11(2,20)8(10(17)18)12-9-7(16)6(15)5(14)4(3-13)19-9/h4-9,12-16,20H,3H2,1-2H3,(H,17,18)/t4-,5-,6+,7-,8-,9?/m1/s1
InChIKeyLYUUGXRXFOPCAK-DLEBZBCMSA-N
MW311.36 g/mol
LogP-2.46
Rot. Bonds5

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

(2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid (PubChem CID 87149966) has the molecular formula C11H21NO7S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid
PubChem CID87149966
Molecular FormulaC11H21NO7S
Molecular Weight311.36 g/mol
Exact Mass311.10
IUPAC Name(2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid
SMILESCC(C)(S)[C@H](NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C11H21NO7S/c1-11(2,20)8(10(17)18)12-9-7(16)6(15)5(14)4(3-13)19-9/h4-9,12-16,20H,3H2,1-2H3,(H,17,18)/t4-,5-,6+,7-,8-,9?/m1/s1
InChIKeyLYUUGXRXFOPCAK-DLEBZBCMSA-N
XLogP-2.46
TPSA139.48 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.36
LogP ≤ 5-2.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Related Compounds

2-[[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 139025199
(2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid
CID 42597871
(2S)-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanedioic acid
CID 46881518
(2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide
CID 175726634
(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid
CID 42598110
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylamino]oxane-3,4,5-triol
CID 101202399
9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid
CID 54413416
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
3,5-dihydroxy-3-methyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
CID 67134273
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
2-oxo-2-[2-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]acetamide
CID 7348661

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid (CID 87149966) is (2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid is CC(C)(S)[C@H](NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid?
The InChIKey is LYUUGXRXFOPCAK-DLEBZBCMSA-N. The full InChI is InChI=1S/C11H21NO7S/c1-11(2,20)8(10(17)18)12-9-7(16)6(15)5(14)4(3-13)19-9/h4-9,12-16,20H,3H2,1-2H3,(H,17,18)/t4-,5-,6+,7-,8-,9?/m1/s1.
What are the key properties of (2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid?
(2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid has a molecular weight of 311.36 g/mol, XLogP of -2.46, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-3-sulfanyl-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid is sourced from PubChem (CID 87149966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).