methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate

C13H25N3O5 — CID 60692355

IUPACmethyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate
SMILESCOCCNC(=O)NC(=O)CNC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H25N3O5/c1-9(2)7-10(12(18)21-4)15-8-11(17)16-13(19)14-5-6-20-3/h9-10,15H,5-8H2,1-4H3,(H2,14,16,17,19)
InChIKeyBAGOACXKZFIMTD-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.36
Rot. Bonds9

About methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate

methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate (PubChem CID 60692355) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate
PubChem CID60692355
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Namemethyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate
SMILESCOCCNC(=O)NC(=O)CNC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H25N3O5/c1-9(2)7-10(12(18)21-4)15-8-11(17)16-13(19)14-5-6-20-3/h9-10,15H,5-8H2,1-4H3,(H2,14,16,17,19)
InChIKeyBAGOACXKZFIMTD-UHFFFAOYSA-N
XLogP-0.36
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

Leucyl-leucine-methyl ester
CID 7016877
(S)-2-[3-(3-Butoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682459
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 2998540
(S)-3-Methyl-2-[(4-methyl-piperazine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 12004626
(S)-2-[3-(3-Ethoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682480
methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 103954779
Methyl (2S)-2-(2-aminoacetamido)-4-methylpentanoate
CID 13751931
methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate
CID 44298704
methyl (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoate
CID 44298705
Oxalamido-L-leucine methyl ester
CID 139591353
L-Leucine, L-leucyl-, methyl ester, hydrochloride (1:1)
CID 15598024
Methyl leucylleucinate--hydrogen bromide (1/1)
CID 16219590

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate (CID 60692355) is methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate is COCCNC(=O)NC(=O)CNC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate?
The InChIKey is BAGOACXKZFIMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-9(2)7-10(12(18)21-4)15-8-11(17)16-13(19)14-5-6-20-3/h9-10,15H,5-8H2,1-4H3,(H2,14,16,17,19).
What are the key properties of methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate?
methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate has a molecular weight of 303.36 g/mol, XLogP of -0.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 60692355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).