(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid

C14H24N2O4 — CID 104965754

IUPAC(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)C1CC2CCC1C2
InChIInChI=1S/C14H24N2O4/c1-7(11-6-9-3-4-10(11)5-9)15-14(20)16-12(8(2)17)13(18)19/h7-12,17H,3-6H2,1-2H3,(H,18,19)(H2,15,16,20)/t7?,8-,9?,10?,11?,12+/m1/s1
InChIKeyCQXVJXTXXQDHHV-MUFLBICUSA-N
MW284.36 g/mol
LogP0.94
Rot. Bonds5

About (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104965754) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID104965754
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)C1CC2CCC1C2
InChIInChI=1S/C14H24N2O4/c1-7(11-6-9-3-4-10(11)5-9)15-14(20)16-12(8(2)17)13(18)19/h7-12,17H,3-6H2,1-2H3,(H,18,19)(H2,15,16,20)/t7?,8-,9?,10?,11?,12+/m1/s1
InChIKeyCQXVJXTXXQDHHV-MUFLBICUSA-N
XLogP0.94
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid (CID 104965754) is (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid is CC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)C1CC2CCC1C2.
What is the InChIKey of (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is CQXVJXTXXQDHHV-MUFLBICUSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-7(11-6-9-3-4-10(11)5-9)15-14(20)16-12(8(2)17)13(18)19/h7-12,17H,3-6H2,1-2H3,(H,18,19)(H2,15,16,20)/t7?,8-,9?,10?,11?,12+/m1/s1.
What are the key properties of (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 284.36 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).