2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid

C20H40N2O4 — CID 157157285

IUPAC2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid
SMILESCCC[C@@H](C)CC(CN)CC(=O)O.C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C
InChIInChI=1S/C10H19NO2.C10H21NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13;1-3-4-8(2)5-9(7-11)6-10(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13);8-9H,3-7,11H2,1-2H3,(H,12,13)/t7-,8-;8-,9?/m01/s1
InChIKeyALYOPTNVSQNLDY-FLYNNQHHSA-N
MW372.55 g/mol
LogP3.33
Rot. Bonds10

About 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid

2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid (PubChem CID 157157285) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid
PubChem CID157157285
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC Name2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid
SMILESCCC[C@@H](C)CC(CN)CC(=O)O.C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C
InChIInChI=1S/C10H19NO2.C10H21NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13;1-3-4-8(2)5-9(7-11)6-10(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13);8-9H,3-7,11H2,1-2H3,(H,12,13)/t7-,8-;8-,9?/m01/s1
InChIKeyALYOPTNVSQNLDY-FLYNNQHHSA-N
XLogP3.33
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid?
The IUPAC name of 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid (CID 157157285) is 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid.
What is the SMILES notation for 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid?
The canonical SMILES for 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid is CCC[C@@H](C)CC(CN)CC(=O)O.C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C.
What is the InChIKey of 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid?
The InChIKey is ALYOPTNVSQNLDY-FLYNNQHHSA-N. The full InChI is InChI=1S/C10H19NO2.C10H21NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13;1-3-4-8(2)5-9(7-11)6-10(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13);8-9H,3-7,11H2,1-2H3,(H,12,13)/t7-,8-;8-,9?/m01/s1.
What are the key properties of 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid?
2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid has a molecular weight of 372.55 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid is sourced from PubChem (CID 157157285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).