methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate

C13H26N2O4 — CID 16682480

IUPACmethyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
SMILESCCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC
InChIInChI=1S/C13H26N2O4/c1-5-10(3)11(12(16)18-4)15-13(17)14-8-7-9-19-6-2/h10-11H,5-9H2,1-4H3,(H2,14,15,17)/t10?,11-/m0/s1
InChIKeyAAYLAXLFLZTQBL-DTIOYNMSSA-N
MW274.36 g/mol
LogP1.30
Rot. Bonds9

About methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate

methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate (PubChem CID 16682480) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
PubChem CID16682480
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Namemethyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
SMILESCCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC
InChIInChI=1S/C13H26N2O4/c1-5-10(3)11(12(16)18-4)15-13(17)14-8-7-9-19-6-2/h10-11H,5-9H2,1-4H3,(H2,14,15,17)/t10?,11-/m0/s1
InChIKeyAAYLAXLFLZTQBL-DTIOYNMSSA-N
XLogP1.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate (CID 16682480) is methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate is CCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC.
What is the InChIKey of methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate?
The InChIKey is AAYLAXLFLZTQBL-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-5-10(3)11(12(16)18-4)15-13(17)14-8-7-9-19-6-2/h10-11H,5-9H2,1-4H3,(H2,14,15,17)/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate?
methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate has a molecular weight of 274.36 g/mol, XLogP of 1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate is sourced from PubChem (CID 16682480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).