2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid

C14H24N2O3S — CID 43385430

IUPAC2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(NC(=O)CSCC(N)C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C14H24N2O3S/c1-8(11-5-9-2-3-10(11)4-9)16-13(17)7-20-6-12(15)14(18)19/h8-12H,2-7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyWGWNHZKWUKNVBB-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.07
Rot. Bonds7

About 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385430) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385430
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(NC(=O)CSCC(N)C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C14H24N2O3S/c1-8(11-5-9-2-3-10(11)4-9)16-13(17)7-20-6-12(15)14(18)19/h8-12H,2-7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyWGWNHZKWUKNVBB-UHFFFAOYSA-N
XLogP1.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic 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 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid (CID 43385430) is 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid is CC(NC(=O)CSCC(N)C(=O)O)C1CC2CCC1C2.
What is the InChIKey of 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is WGWNHZKWUKNVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-8(11-5-9-2-3-10(11)4-9)16-13(17)7-20-6-12(15)14(18)19/h8-12H,2-7,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 300.42 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).