methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate

C12H24N2O3 — CID 93371915

IUPACmethyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate
SMILESCCCC[C@H](N)C(=O)N(CC(=O)OC)C(C)C
InChIInChI=1S/C12H24N2O3/c1-5-6-7-10(13)12(16)14(9(2)3)8-11(15)17-4/h9-10H,5-8,13H2,1-4H3/t10-/m0/s1
InChIKeyQQQQQEAPRMGJSH-JTQLQIEISA-N
MW244.33 g/mol
LogP0.91
Rot. Bonds7

About methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate

methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate (PubChem CID 93371915) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate
PubChem CID93371915
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate
SMILESCCCC[C@H](N)C(=O)N(CC(=O)OC)C(C)C
InChIInChI=1S/C12H24N2O3/c1-5-6-7-10(13)12(16)14(9(2)3)8-11(15)17-4/h9-10H,5-8,13H2,1-4H3/t10-/m0/s1
InChIKeyQQQQQEAPRMGJSH-JTQLQIEISA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate (CID 93371915) is methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate is CCCC[C@H](N)C(=O)N(CC(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate?
The InChIKey is QQQQQEAPRMGJSH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-6-7-10(13)12(16)14(9(2)3)8-11(15)17-4/h9-10H,5-8,13H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate?
methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate has a molecular weight of 244.33 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-aminohexanoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 93371915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).