ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate

C12H24N2O3 — CID 135043176

IUPACethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate
SMILESCCOC(=O)CNCCCC[C@H](NC)C(C)=O
InChIInChI=1S/C12H24N2O3/c1-4-17-12(16)9-14-8-6-5-7-11(13-3)10(2)15/h11,13-14H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyZSJFLXOGUYSJTL-NSHDSACASA-N
MW244.33 g/mol
LogP0.49
Rot. Bonds10

About ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate

ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate (PubChem CID 135043176) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate
PubChem CID135043176
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nameethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate
SMILESCCOC(=O)CNCCCC[C@H](NC)C(C)=O
InChIInChI=1S/C12H24N2O3/c1-4-17-12(16)9-14-8-6-5-7-11(13-3)10(2)15/h11,13-14H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyZSJFLXOGUYSJTL-NSHDSACASA-N
XLogP0.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate?
The IUPAC name of ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate (CID 135043176) is ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate is CCOC(=O)CNCCCC[C@H](NC)C(C)=O.
What is the InChIKey of ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate?
The InChIKey is ZSJFLXOGUYSJTL-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-17-12(16)9-14-8-6-5-7-11(13-3)10(2)15/h11,13-14H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate?
ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate has a molecular weight of 244.33 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]acetate is sourced from PubChem (CID 135043176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).