methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate

C12H24N2O3 — CID 93371964

IUPACmethyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)[C@H](N)CC(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)8-10(13)12(16)14(3)7-5-6-11(15)17-4/h9-10H,5-8,13H2,1-4H3/t10-/m1/s1
InChIKeyWKVPMXYYDFCQFK-SNVBAGLBSA-N
MW244.33 g/mol
LogP0.77
Rot. Bonds7

About methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate

methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate (PubChem CID 93371964) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate
PubChem CID93371964
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)[C@H](N)CC(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)8-10(13)12(16)14(3)7-5-6-11(15)17-4/h9-10H,5-8,13H2,1-4H3/t10-/m1/s1
InChIKeyWKVPMXYYDFCQFK-SNVBAGLBSA-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 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate (CID 93371964) is methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)[C@H](N)CC(C)C.
What is the InChIKey of methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate?
The InChIKey is WKVPMXYYDFCQFK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(2)8-10(13)12(16)14(3)7-5-6-11(15)17-4/h9-10H,5-8,13H2,1-4H3/t10-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate?
methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate 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 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate is sourced from PubChem (CID 93371964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).