[2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate

C15H26N2O5 — CID 123966003

IUPAC[2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate
SMILESCCC(NC(=O)C(COC(=O)C(C)C)NC)C(=O)C1(C)CO1
InChIInChI=1S/C15H26N2O5/c1-6-10(12(18)15(4)8-22-15)17-13(19)11(16-5)7-21-14(20)9(2)3/h9-11,16H,6-8H2,1-5H3,(H,17,19)
InChIKeyZZVKDTHODZLTBM-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.03
Rot. Bonds9

About [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate

[2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate (PubChem CID 123966003) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate
PubChem CID123966003
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name[2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate
SMILESCCC(NC(=O)C(COC(=O)C(C)C)NC)C(=O)C1(C)CO1
InChIInChI=1S/C15H26N2O5/c1-6-10(12(18)15(4)8-22-15)17-13(19)11(16-5)7-21-14(20)9(2)3/h9-11,16H,6-8H2,1-5H3,(H,17,19)
InChIKeyZZVKDTHODZLTBM-UHFFFAOYSA-N
XLogP0.03
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 118582646
methoxymethane;3-methoxy-2-methyl-N-[2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]propanamide;2-methylpropane
CID 143460413
(2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 126704336
(2S)-2-amino-3-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]butanamide
CID 89426682
(2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 90400022
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-phosphanylacetyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
CID 163627635
[(2S)-1-[[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 140680620
[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
CID 122640384
(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 42638784
N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 73052097
N-[(2S)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
CID 100996767
(2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 145001919

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate?
The IUPAC name of [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate (CID 123966003) is [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate.
What is the SMILES notation for [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate?
The canonical SMILES for [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate is CCC(NC(=O)C(COC(=O)C(C)C)NC)C(=O)C1(C)CO1.
What is the InChIKey of [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate?
The InChIKey is ZZVKDTHODZLTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-6-10(12(18)15(4)8-22-15)17-13(19)11(16-5)7-21-14(20)9(2)3/h9-11,16H,6-8H2,1-5H3,(H,17,19).
What are the key properties of [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate?
[2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate has a molecular weight of 314.38 g/mol, XLogP of 0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate is sourced from PubChem (CID 123966003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).