propan-2-yl (2S)-2,6-diaminohexanoate

C9H20N2O2 — CID 54152857

IUPACpropan-2-yl (2S)-2,6-diaminohexanoate
SMILESCC(C)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C9H20N2O2/c1-7(2)13-9(12)8(11)5-3-4-6-10/h7-8H,3-6,10-11H2,1-2H3/t8-/m0/s1
InChIKeyOIYIOFZIDFHSJL-QMMMGPOBSA-N
MW188.27 g/mol
LogP0.39
Rot. Bonds6

About propan-2-yl (2S)-2,6-diaminohexanoate

propan-2-yl (2S)-2,6-diaminohexanoate (PubChem CID 54152857) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is propan-2-yl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2,6-diaminohexanoate
PubChem CID54152857
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Namepropan-2-yl (2S)-2,6-diaminohexanoate
SMILESCC(C)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C9H20N2O2/c1-7(2)13-9(12)8(11)5-3-4-6-10/h7-8H,3-6,10-11H2,1-2H3/t8-/m0/s1
InChIKeyOIYIOFZIDFHSJL-QMMMGPOBSA-N
XLogP0.39
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 propan-2-yl (2S)-2,6-diaminohexanoate?
The IUPAC name of propan-2-yl (2S)-2,6-diaminohexanoate (CID 54152857) is propan-2-yl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2,6-diaminohexanoate?
The canonical SMILES for propan-2-yl (2S)-2,6-diaminohexanoate is CC(C)OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of propan-2-yl (2S)-2,6-diaminohexanoate?
The InChIKey is OIYIOFZIDFHSJL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-7(2)13-9(12)8(11)5-3-4-6-10/h7-8H,3-6,10-11H2,1-2H3/t8-/m0/s1.
What are the key properties of propan-2-yl (2S)-2,6-diaminohexanoate?
propan-2-yl (2S)-2,6-diaminohexanoate has a molecular weight of 188.27 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 54152857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).