2-(2-ethylhexanoylamino)-3-methoxypropanoic acid

C12H23NO4 — CID 81076563

IUPAC2-(2-ethylhexanoylamino)-3-methoxypropanoic acid
SMILESCCCCC(CC)C(=O)NC(COC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-6-7-9(5-2)11(14)13-10(8-17-3)12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyAYPBDLUTZWEYPZ-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.42
Rot. Bonds9

About 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid

2-(2-ethylhexanoylamino)-3-methoxypropanoic acid (PubChem CID 81076563) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(2-ethylhexanoylamino)-3-methoxypropanoic acid
PubChem CID81076563
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-(2-ethylhexanoylamino)-3-methoxypropanoic acid
SMILESCCCCC(CC)C(=O)NC(COC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-6-7-9(5-2)11(14)13-10(8-17-3)12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyAYPBDLUTZWEYPZ-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
N-(1-amino-3-methoxypropan-2-yl)-2-ethylhexanamide
CID 106180051
(2R)-2-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
(2S)-5-amino-2-(2-ethylhexanoylamino)pentanoic acid
CID 18606616
5-amino-2-(2-ethylhexanoylamino)-5-oxopentanoic acid
CID 43125486
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697
2-[2-(aminomethyl)pentanoylamino]-3-methoxypropanoic acid
CID 81077823
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403
6-(2-ethylhexanoylamino)-2-methylheptanoic acid
CID 65285585
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
3-methoxy-2-(octanoylamino)propanoic acid
CID 81077297
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid (CID 81076563) is 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid is CCCCC(CC)C(=O)NC(COC)C(=O)O.
What is the InChIKey of 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid?
The InChIKey is AYPBDLUTZWEYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-6-7-9(5-2)11(14)13-10(8-17-3)12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid?
2-(2-ethylhexanoylamino)-3-methoxypropanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexanoylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81076563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).