methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate

C12H24N2O3 — CID 62623948

IUPACmethyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
SMILESCOC(=O)C(NCCC(=O)NC(C)C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-8(2)11(12(16)17-5)13-7-6-10(15)14-9(3)4/h8-9,11,13H,6-7H2,1-5H3,(H,14,15)
InChIKeyGJDAWJFRKSQWBA-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.69
Rot. Bonds7

About methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate

methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate (PubChem CID 62623948) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
PubChem CID62623948
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
SMILESCOC(=O)C(NCCC(=O)NC(C)C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-8(2)11(12(16)17-5)13-7-6-10(15)14-9(3)4/h8-9,11,13H,6-7H2,1-5H3,(H,14,15)
InChIKeyGJDAWJFRKSQWBA-UHFFFAOYSA-N
XLogP0.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate
CID 15239151
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
methyl 2-cyclopropyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]acetate
CID 103096980
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate
CID 163822357
3-(methoxyamino)-N-propan-2-ylpropanamide
CID 60970227
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
CID 79360906
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate
CID 106451614

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate (CID 62623948) is methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate is COC(=O)C(NCCC(=O)NC(C)C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate?
The InChIKey is GJDAWJFRKSQWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)11(12(16)17-5)13-7-6-10(15)14-9(3)4/h8-9,11,13H,6-7H2,1-5H3,(H,14,15).
What are the key properties of methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate?
methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate has a molecular weight of 244.33 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate is sourced from PubChem (CID 62623948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).