(3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid

C15H25NO6 — CID 70019522

IUPAC(3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](CC(O)CO)CC(C(=O)O)=C[C@H]1OC(C)C
InChIInChI=1S/C15H25NO6/c1-8(2)22-13-6-11(15(20)21)4-10(5-12(19)7-17)14(13)16-9(3)18/h6,8,10,12-14,17,19H,4-5,7H2,1-3H3,(H,16,18)(H,20,21)/t10-,12?,13-,14-/m1/s1
InChIKeyBZSGZBJJRBEQRE-UPPRUUCASA-N
MW315.37 g/mol
LogP0.06
Rot. Bonds7

About (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid

(3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid (PubChem CID 70019522) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid
PubChem CID70019522
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name(3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](CC(O)CO)CC(C(=O)O)=C[C@H]1OC(C)C
InChIInChI=1S/C15H25NO6/c1-8(2)22-13-6-11(15(20)21)4-10(5-12(19)7-17)14(13)16-9(3)18/h6,8,10,12-14,17,19H,4-5,7H2,1-3H3,(H,16,18)(H,20,21)/t10-,12?,13-,14-/m1/s1
InChIKeyBZSGZBJJRBEQRE-UPPRUUCASA-N
XLogP0.06
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid (CID 70019522) is (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid is CC(=O)N[C@@H]1[C@@H](CC(O)CO)CC(C(=O)O)=C[C@H]1OC(C)C.
What is the InChIKey of (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid?
The InChIKey is BZSGZBJJRBEQRE-UPPRUUCASA-N. The full InChI is InChI=1S/C15H25NO6/c1-8(2)22-13-6-11(15(20)21)4-10(5-12(19)7-17)14(13)16-9(3)18/h6,8,10,12-14,17,19H,4-5,7H2,1-3H3,(H,16,18)(H,20,21)/t10-,12?,13-,14-/m1/s1.
What are the key properties of (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 70019522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).