(3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid

C12H20N2O6 — CID 15386725

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCC(O)CO
InChIInChI=1S/C12H20N2O6/c1-6(16)14-11-9(13)2-7(12(18)19)3-10(11)20-5-8(17)4-15/h3,8-11,15,17H,2,4-5,13H2,1H3,(H,14,16)(H,18,19)/t8?,9-,10+,11+/m0/s1
InChIKeyOIVNPWLMFBQAFV-NVEZCULWSA-N
MW288.30 g/mol
LogP-2.03
Rot. Bonds6

About (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid (PubChem CID 15386725) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid
PubChem CID15386725
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCC(O)CO
InChIInChI=1S/C12H20N2O6/c1-6(16)14-11-9(13)2-7(12(18)19)3-10(11)20-5-8(17)4-15/h3,8-11,15,17H,2,4-5,13H2,1H3,(H,14,16)(H,18,19)/t8?,9-,10+,11+/m0/s1
InChIKeyOIVNPWLMFBQAFV-NVEZCULWSA-N
XLogP-2.03
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid (CID 15386725) is (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid is CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCC(O)CO.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid?
The InChIKey is OIVNPWLMFBQAFV-NVEZCULWSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-6(16)14-11-9(13)2-7(12(18)19)3-10(11)20-5-8(17)4-15/h3,8-11,15,17H,2,4-5,13H2,1H3,(H,14,16)(H,18,19)/t8?,9-,10+,11+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of -2.03, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 15386725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).