2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid

C12H24N2O3 — CID 103253424

IUPAC2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid
SMILESCCC1CCC(O)(CNCC(N)C(=O)O)CC1
InChIInChI=1S/C12H24N2O3/c1-2-9-3-5-12(17,6-4-9)8-14-7-10(13)11(15)16/h9-10,14,17H,2-8,13H2,1H3,(H,15,16)
InChIKeyIFPPXMUQLLRECU-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.32
Rot. Bonds6

About 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid

2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid (PubChem CID 103253424) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid
PubChem CID103253424
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid
SMILESCCC1CCC(O)(CNCC(N)C(=O)O)CC1
InChIInChI=1S/C12H24N2O3/c1-2-9-3-5-12(17,6-4-9)8-14-7-10(13)11(15)16/h9-10,14,17H,2-8,13H2,1H3,(H,15,16)
InChIKeyIFPPXMUQLLRECU-UHFFFAOYSA-N
XLogP0.32
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1-[(2-methylbutylamino)methyl]cyclohexan-1-ol
CID 65115854
4-ethyl-1-(ethylaminomethyl)cyclohexan-1-ol
CID 62773711
1-[(2,2-diethoxyethylamino)methyl]-4-ethylcyclohexan-1-ol
CID 81094795
2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid
CID 103253435
3-amino-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]butanamide
CID 65118910
2-amino-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-3-methylbutanamide
CID 65120338
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 65124264
2-amino-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-phenylacetamide
CID 65119962
ethyl 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoate
CID 103253445
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid
CID 65117218
methyl 2-cyclopropyl-2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]acetate
CID 103253418
1-[(2-methylpropylamino)methyl]-4-propylcyclohexan-1-ol
CID 62774717

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid (CID 103253424) is 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid is CCC1CCC(O)(CNCC(N)C(=O)O)CC1.
What is the InChIKey of 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid?
The InChIKey is IFPPXMUQLLRECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-2-9-3-5-12(17,6-4-9)8-14-7-10(13)11(15)16/h9-10,14,17H,2-8,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid?
2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid is sourced from PubChem (CID 103253424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).