methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate

C13H26N2O3 — CID 65227049

IUPACmethyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate
SMILESCCC(CN)C(=O)N(CCC(=O)OC)CC(C)C
InChIInChI=1S/C13H26N2O3/c1-5-11(8-14)13(17)15(9-10(2)3)7-6-12(16)18-4/h10-11H,5-9,14H2,1-4H3
InChIKeyRMISDSRZCSWOFP-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.02
Rot. Bonds8

About methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate

methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate (PubChem CID 65227049) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate
PubChem CID65227049
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate
SMILESCCC(CN)C(=O)N(CCC(=O)OC)CC(C)C
InChIInChI=1S/C13H26N2O3/c1-5-11(8-14)13(17)15(9-10(2)3)7-6-12(16)18-4/h10-11H,5-9,14H2,1-4H3
InChIKeyRMISDSRZCSWOFP-UHFFFAOYSA-N
XLogP1.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(aminomethyl)pentanoyl-(2-methylpropyl)amino]propanoate
CID 65227098
methyl 3-[[(2R)-2-amino-3-methylbutanoyl]-(2-methylpropyl)amino]propanoate
CID 79012450
methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate
CID 166334711
methyl 3-[4-hydroxybutanoyl(2-methylpropyl)amino]propanoate
CID 79203299
methyl 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62010902
methyl 3-[2-(aminomethyl)butanoylamino]propanoate
CID 65228741
methyl 3-[2-ethylhexanoyl(2-methoxyethyl)amino]propanoate
CID 115535566
methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate
CID 103733048
methyl 3-[(2-amino-2-cyclopropylpropanoyl)-(2-methylpropyl)amino]propanoate
CID 54872362
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
ethyl 2-[2-(aminomethyl)butanoyl-(2-methoxyethyl)amino]acetate
CID 65227093
methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate
CID 54898842

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate (CID 65227049) is methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate is CCC(CN)C(=O)N(CCC(=O)OC)CC(C)C.
What is the InChIKey of methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate?
The InChIKey is RMISDSRZCSWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-11(8-14)13(17)15(9-10(2)3)7-6-12(16)18-4/h10-11H,5-9,14H2,1-4H3.
What are the key properties of methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate?
methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate has a molecular weight of 258.36 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 65227049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).