(2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid

C9H18N2O5 — CID 104864283

IUPAC(2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid
SMILESCCOC(C)CNC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-3-16-6(2)4-10-9(15)11-7(5-12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6?,7-/m0/s1
InChIKeyJCKGIPJWHKDVGS-MLWJPKLSSA-N
MW234.25 g/mol
LogP-0.84
Rot. Bonds7

About (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid

(2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid (PubChem CID 104864283) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid
PubChem CID104864283
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name(2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid
SMILESCCOC(C)CNC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-3-16-6(2)4-10-9(15)11-7(5-12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6?,7-/m0/s1
InChIKeyJCKGIPJWHKDVGS-MLWJPKLSSA-N
XLogP-0.84
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid (CID 104864283) is (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid is CCOC(C)CNC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid?
The InChIKey is JCKGIPJWHKDVGS-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-3-16-6(2)4-10-9(15)11-7(5-12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid?
(2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid has a molecular weight of 234.25 g/mol, XLogP of -0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethoxypropylcarbamoylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 104864283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).