methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen

C21H40N2O7 — CID 142400086

IUPACmethyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen
SMILESCCCC[C@H](NC(=O)[C@H]1CCC(=O)C1)C(=O)OC.CCCC[C@H](NC=O)C(=O)OC.[H][H].[H][H]
InChIInChI=1S/C13H21NO4.C8H15NO3.2H2/c1-3-4-5-11(13(17)18-2)14-12(16)9-6-7-10(15)8-9;1-3-4-5-7(9-6-10)8(11)12-2;;/h9,11H,3-8H2,1-2H3,(H,14,16);6-7H,3-5H2,1-2H3,(H,9,10);2*1H/t9-,11-;7-;;/m00../s1
InChIKeyLMZDEVKZNMEAHR-HFJOJQMRSA-N
MW432.56 g/mol
LogP2.16
Rot. Bonds12

About methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen

methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen (PubChem CID 142400086) has the molecular formula C21H40N2O7 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen
PubChem CID142400086
Molecular FormulaC21H40N2O7
Molecular Weight432.56 g/mol
Exact Mass432.28
IUPAC Namemethyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen
SMILESCCCC[C@H](NC(=O)[C@H]1CCC(=O)C1)C(=O)OC.CCCC[C@H](NC=O)C(=O)OC.[H][H].[H][H]
InChIInChI=1S/C13H21NO4.C8H15NO3.2H2/c1-3-4-5-11(13(17)18-2)14-12(16)9-6-7-10(15)8-9;1-3-4-5-7(9-6-10)8(11)12-2;;/h9,11H,3-8H2,1-2H3,(H,14,16);6-7H,3-5H2,1-2H3,(H,9,10);2*1H/t9-,11-;7-;;/m00../s1
InChIKeyLMZDEVKZNMEAHR-HFJOJQMRSA-N
XLogP2.16
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen?
The IUPAC name of methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen (CID 142400086) is methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen.
What is the SMILES notation for methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen?
The canonical SMILES for methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen is CCCC[C@H](NC(=O)[C@H]1CCC(=O)C1)C(=O)OC.CCCC[C@H](NC=O)C(=O)OC.[H][H].[H][H].
What is the InChIKey of methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen?
The InChIKey is LMZDEVKZNMEAHR-HFJOJQMRSA-N. The full InChI is InChI=1S/C13H21NO4.C8H15NO3.2H2/c1-3-4-5-11(13(17)18-2)14-12(16)9-6-7-10(15)8-9;1-3-4-5-7(9-6-10)8(11)12-2;;/h9,11H,3-8H2,1-2H3,(H,14,16);6-7H,3-5H2,1-2H3,(H,9,10);2*1H/t9-,11-;7-;;/m00../s1.
What are the key properties of methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen?
methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen has a molecular weight of 432.56 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen is sourced from PubChem (CID 142400086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).