3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid

C17H30N2O3 — CID 122120103

IUPAC3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)C(=O)NC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C17H30N2O3/c1-10(17(21)22)9-19(4)12(3)16(20)18-11(2)15-8-13-5-6-14(15)7-13/h10-15H,5-9H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyDHNKHRMJWHUEMY-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.97
Rot. Bonds7

About 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid

3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 122120103) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid
PubChem CID122120103
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)C(=O)NC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C17H30N2O3/c1-10(17(21)22)9-19(4)12(3)16(20)18-11(2)15-8-13-5-6-14(15)7-13/h10-15H,5-9H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyDHNKHRMJWHUEMY-UHFFFAOYSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912678
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[ethyl(2-hydroxyethyl)amino]propanamide
CID 110881340
(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide
CID 124829516
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
(2R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]pentanoic acid
CID 107565970
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135886874
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62822670
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
3-[[1-(cyclopentylamino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid
CID 55007305
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid (CID 122120103) is 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(C)C(=O)NC(C)C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is DHNKHRMJWHUEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-10(17(21)22)9-19(4)12(3)16(20)18-11(2)15-8-13-5-6-14(15)7-13/h10-15H,5-9H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid?
3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 310.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122120103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).