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

C12H20N2O4 — CID 90667104

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(C)C
InChIInChI=1S/C12H20N2O4/c1-6(2)18-10-5-8(12(16)17)4-9(13)11(10)14-7(3)15/h5-6,9-11H,4,13H2,1-3H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1
InChIKeyANOPVQJRFFHSAA-HBNTYKKESA-N
MW256.30 g/mol
LogP0.03
Rot. Bonds4

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

(3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid (PubChem CID 90667104) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid
PubChem CID90667104
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(C)C
InChIInChI=1S/C12H20N2O4/c1-6(2)18-10-5-8(12(16)17)4-9(13)11(10)14-7(3)15/h5-6,9-11H,4,13H2,1-3H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1
InChIKeyANOPVQJRFFHSAA-HBNTYKKESA-N
XLogP0.03
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid (CID 90667104) is (3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid is CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(C)C.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid?
The InChIKey is ANOPVQJRFFHSAA-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20N2O4/c1-6(2)18-10-5-8(12(16)17)4-9(13)11(10)14-7(3)15/h5-6,9-11H,4,13H2,1-3H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 90667104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).