(2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C11H22N2O4 — CID 7009571

IUPAC(2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyVVQIIIAZJXTLRE-QMMMGPOBSA-N
MW246.31 g/mol
LogP-0.96
Rot. Bonds6

About (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 7009571) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID7009571
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyVVQIIIAZJXTLRE-QMMMGPOBSA-N
XLogP-0.96
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.96
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 (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 7009571) is (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is VVQIIIAZJXTLRE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 246.31 g/mol, XLogP of -0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 7009571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).