(1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid

C12H21NO8 — CID 11869065

IUPAC(1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)C[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C12H21NO8/c1-5(15)13-9-6(10(18)8(17)4-14)2-12(21,11(19)20)3-7(9)16/h6-10,14,16-18,21H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8+,9-,10-,12+/m0/s1
InChIKeyMVRBVXKQSYKAGV-BUXPAQDDSA-N
MW307.30 g/mol
LogP-3.21
Rot. Bonds5

About (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid

(1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid (PubChem CID 11869065) has the molecular formula C12H21NO8 and a molecular weight of 307.30 g/mol. Its IUPAC name is (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid
PubChem CID11869065
Molecular FormulaC12H21NO8
Molecular Weight307.30 g/mol
Exact Mass307.13
IUPAC Name(1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)C[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C12H21NO8/c1-5(15)13-9-6(10(18)8(17)4-14)2-12(21,11(19)20)3-7(9)16/h6-10,14,16-18,21H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8+,9-,10-,12+/m0/s1
InChIKeyMVRBVXKQSYKAGV-BUXPAQDDSA-N
XLogP-3.21
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.30
LogP ≤ 5-3.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetamido-1,3-dihydroxy-5-[(1R,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid
CID 22489713
(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
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
dicopper;tetrakis((2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)
CID 173274703
bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)
CID 14074707
(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 102244866

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid (CID 11869065) is (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid is CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)C[C@](O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid?
The InChIKey is MVRBVXKQSYKAGV-BUXPAQDDSA-N. The full InChI is InChI=1S/C12H21NO8/c1-5(15)13-9-6(10(18)8(17)4-14)2-12(21,11(19)20)3-7(9)16/h6-10,14,16-18,21H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8+,9-,10-,12+/m0/s1.
What are the key properties of (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid?
(1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of -3.21, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11869065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).