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

C13H26N2O4 — CID 3755808

IUPACmethyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
SMILESCCOCCCNC(=O)NC(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)
InChIKeyAAYLAXLFLZTQBL-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.30
Rot. Bonds9

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

methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate (PubChem CID 3755808) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
PubChem CID3755808
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Namemethyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
SMILESCCOCCCNC(=O)NC(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)
InChIKeyAAYLAXLFLZTQBL-UHFFFAOYSA-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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Related Compounds

methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate
CID 16682459
methyl 3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate
CID 3409268
methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate
CID 97038427
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
CID 3571846
methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate
CID 3523496
N-(3-ethoxypropyl)-2-methylbutanamide
CID 88934597
N-(3-ethoxypropyl)-2-methoxypropanamide
CID 115588519
1-(3-ethoxypropyl)-3-ethylurea
CID 108890430
1-ethenyl-3-(3-ethoxypropyl)urea
CID 108909070
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113353155

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate?
The IUPAC name of methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate (CID 3755808) is methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate.
What is the SMILES notation for methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate?
The canonical SMILES for methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate is CCOCCCNC(=O)NC(C(=O)OC)C(C)CC.
What is the InChIKey of methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate?
The InChIKey is AAYLAXLFLZTQBL-UHFFFAOYSA-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).
What are the key properties of methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate?
methyl 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 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate is sourced from PubChem (CID 3755808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).