(4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

C11H20N2O8 — CID 140684048

IUPAC(4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](C)O)OC(O)(C(=O)O)C(N)[C@@H]1O
InChIInChI=1S/C11H20N2O8/c1-3(14)6(16)8-5(13-4(2)15)7(17)9(12)11(20,21-8)10(18)19/h3,5-9,14,16-17,20H,12H2,1-2H3,(H,13,15)(H,18,19)/t3-,5-,6-,7-,8-,9?,11?/m1/s1
InChIKeyTWEHZYYHZQIFNI-RJOWDOAWSA-N
MW308.29 g/mol
LogP-3.91
Rot. Bonds4

About (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

(4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 140684048) has the molecular formula C11H20N2O8 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID140684048
Molecular FormulaC11H20N2O8
Molecular Weight308.29 g/mol
Exact Mass308.12
IUPAC Name(4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](C)O)OC(O)(C(=O)O)C(N)[C@@H]1O
InChIInChI=1S/C11H20N2O8/c1-3(14)6(16)8-5(13-4(2)15)7(17)9(12)11(20,21-8)10(18)19/h3,5-9,14,16-17,20H,12H2,1-2H3,(H,13,15)(H,18,19)/t3-,5-,6-,7-,8-,9?,11?/m1/s1
InChIKeyTWEHZYYHZQIFNI-RJOWDOAWSA-N
XLogP-3.91
TPSA182.57 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.29
LogP ≤ 5-3.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 139783846
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid
CID 156618840
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
(6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 101103890
(2R,4R)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 90463777
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid
CID 57250993
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 140684048) is (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](C)O)OC(O)(C(=O)O)C(N)[C@@H]1O.
What is the InChIKey of (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is TWEHZYYHZQIFNI-RJOWDOAWSA-N. The full InChI is InChI=1S/C11H20N2O8/c1-3(14)6(16)8-5(13-4(2)15)7(17)9(12)11(20,21-8)10(18)19/h3,5-9,14,16-17,20H,12H2,1-2H3,(H,13,15)(H,18,19)/t3-,5-,6-,7-,8-,9?,11?/m1/s1.
What are the key properties of (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of -3.91, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 140684048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).