2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid

C13H25NO3 — CID 103240705

IUPAC2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid
SMILESCCC1CCC(CNC(COC)C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-3-10-4-6-11(7-5-10)8-14-12(9-17-2)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyLBPJYUVOXGQSSX-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.89
Rot. Bonds7

About 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid

2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid (PubChem CID 103240705) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid
PubChem CID103240705
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid
SMILESCCC1CCC(CNC(COC)C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-3-10-4-6-11(7-5-10)8-14-12(9-17-2)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyLBPJYUVOXGQSSX-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylmethylamino)-3-methoxypropanoic acid
CID 103237734
2-(cyclopropylmethylsulfonylamino)-3-methoxypropanoic acid
CID 81078657
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077
2-[(2-hydroxycyclohexyl)methylamino]-3-methoxypropanoic acid
CID 103254110
2-[(4-ethylcyclohexyl)methylamino]butanamide
CID 62901748
2-[[2-(cyclopropylmethylamino)acetyl]amino]-3-methoxypropanoic acid
CID 81078544
2-[2-[cyclopropyl(methyl)amino]ethylamino]-3-methoxypropanoic acid
CID 103250208
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350
methyl (2R)-2-(cyclopropylmethylamino)butanoate
CID 67121985
2-(cyclopropylamino)-3-methoxypropanoic acid;hydrochloride
CID 75493650
(2S)-2-amino-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 61149083
3-(2-cyclopropylethoxy)-2-(propylamino)propanoic acid
CID 106204336

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid (CID 103240705) is 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid is CCC1CCC(CNC(COC)C(=O)O)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid?
The InChIKey is LBPJYUVOXGQSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-10-4-6-11(7-5-10)8-14-12(9-17-2)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid?
2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 103240705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).