methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate

C12H24N2O3 — CID 82011060

IUPACmethyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CCC(C)CN)C(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)14(8-12(16)17-4)11(15)6-5-10(3)7-13/h9-10H,5-8,13H2,1-4H3
InChIKeyPQZYRCRKOFUTGE-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.77
Rot. Bonds7

About methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate

methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate (PubChem CID 82011060) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate
PubChem CID82011060
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CCC(C)CN)C(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)14(8-12(16)17-4)11(15)6-5-10(3)7-13/h9-10H,5-8,13H2,1-4H3
InChIKeyPQZYRCRKOFUTGE-UHFFFAOYSA-N
XLogP0.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate (CID 82011060) is methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate is COC(=O)CN(C(=O)CCC(C)CN)C(C)C.
What is the InChIKey of methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate?
The InChIKey is PQZYRCRKOFUTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(2)14(8-12(16)17-4)11(15)6-5-10(3)7-13/h9-10H,5-8,13H2,1-4H3.
What are the key properties of methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate?
methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate has a molecular weight of 244.33 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 82011060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).