bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate

C14H22N2O6 — CID 23405286

IUPACbis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate
SMILESC[C@H](N)C(=O)OC(=O)C1(C(=O)OC(=O)[C@H](C)N)CCCCC1
InChIInChI=1S/C14H22N2O6/c1-8(15)10(17)21-12(19)14(6-4-3-5-7-14)13(20)22-11(18)9(2)16/h8-9H,3-7,15-16H2,1-2H3/t8-,9-/m0/s1
InChIKeyNDTYYXHDVMBZND-IUCAKERBSA-N
MW314.34 g/mol
LogP-0.23
Rot. Bonds4

About bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate

bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate (PubChem CID 23405286) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate
PubChem CID23405286
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namebis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate
SMILESC[C@H](N)C(=O)OC(=O)C1(C(=O)OC(=O)[C@H](C)N)CCCCC1
InChIInChI=1S/C14H22N2O6/c1-8(15)10(17)21-12(19)14(6-4-3-5-7-14)13(20)22-11(18)9(2)16/h8-9H,3-7,15-16H2,1-2H3/t8-,9-/m0/s1
InChIKeyNDTYYXHDVMBZND-IUCAKERBSA-N
XLogP-0.23
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate?
The IUPAC name of bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate (CID 23405286) is bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate?
The canonical SMILES for bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate is C[C@H](N)C(=O)OC(=O)C1(C(=O)OC(=O)[C@H](C)N)CCCCC1.
What is the InChIKey of bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate?
The InChIKey is NDTYYXHDVMBZND-IUCAKERBSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-8(15)10(17)21-12(19)14(6-4-3-5-7-14)13(20)22-11(18)9(2)16/h8-9H,3-7,15-16H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate?
bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate has a molecular weight of 314.34 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-aminopropanoyl] cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 23405286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).