(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C17H31NO8S — CID 10573570

IUPAC(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC(CC)CS[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H31NO8S/c1-4-10(5-2)8-27-17(16(24)25)6-11(21)13(18-9(3)20)15(26-17)14(23)12(22)7-19/h10-15,19,21-23H,4-8H2,1-3H3,(H,18,20)(H,24,25)/t11-,12+,13+,14+,15+,17-/m0/s1
InChIKeyZEBYWIGCQOJQLH-CXECBNLGSA-N
MW409.50 g/mol
LogP-0.69
Rot. Bonds10

About (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 10573570) has the molecular formula C17H31NO8S and a molecular weight of 409.50 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID10573570
Molecular FormulaC17H31NO8S
Molecular Weight409.50 g/mol
Exact Mass409.18
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC(CC)CS[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H31NO8S/c1-4-10(5-2)8-27-17(16(24)25)6-11(21)13(18-9(3)20)15(26-17)14(23)12(22)7-19/h10-15,19,21-23H,4-8H2,1-3H3,(H,18,20)(H,24,25)/t11-,12+,13+,14+,15+,17-/m0/s1
InChIKeyZEBYWIGCQOJQLH-CXECBNLGSA-N
XLogP-0.69
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 3009924
5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 14009932
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 10811947
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10247359
(2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 24853818

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 10573570) is (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCC(CC)CS[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is ZEBYWIGCQOJQLH-CXECBNLGSA-N. The full InChI is InChI=1S/C17H31NO8S/c1-4-10(5-2)8-27-17(16(24)25)6-11(21)13(18-9(3)20)15(26-17)14(23)12(22)7-19/h10-15,19,21-23H,4-8H2,1-3H3,(H,18,20)(H,24,25)/t11-,12+,13+,14+,15+,17-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 409.50 g/mol, XLogP of -0.69, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 10573570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).