(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid

C14H24N2O4 — CID 169445096

IUPAC(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
SMILES[2H][13C]([2H])([2H])[13C](=O)N[C@@H]1[C@H](N)CC(C(=O)O)=C[C@@H]1OC(CC)CC
InChIInChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13-/m1/s1/i3+1D3,8+1
InChIKeyNENPYTRHICXVCS-IPFGNOKOSA-N
MW289.36 g/mol
LogP0.81
Rot. Bonds7

About (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid

(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid (PubChem CID 169445096) has the molecular formula C14H24N2O4 and a molecular weight of 289.36 g/mol. Its IUPAC name is (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
PubChem CID169445096
Molecular FormulaC14H24N2O4
Molecular Weight289.36 g/mol
Exact Mass289.20
IUPAC Name(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
SMILES[2H][13C]([2H])([2H])[13C](=O)N[C@@H]1[C@H](N)CC(C(=O)O)=C[C@@H]1OC(CC)CC
InChIInChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13-/m1/s1/i3+1D3,8+1
InChIKeyNENPYTRHICXVCS-IPFGNOKOSA-N
XLogP0.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid (CID 169445096) is (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid is [2H][13C]([2H])([2H])[13C](=O)N[C@@H]1[C@H](N)CC(C(=O)O)=C[C@@H]1OC(CC)CC.
What is the InChIKey of (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid?
The InChIKey is NENPYTRHICXVCS-IPFGNOKOSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13-/m1/s1/i3+1D3,8+1.
What are the key properties of (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid?
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 169445096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).