(3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate

C11H22N2O3 — CID 59776979

IUPAC(3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate
SMILESCC(C)C(=O)COC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C11H22N2O3/c1-8(2)10(14)7-16-11(15)9(13)5-3-4-6-12/h8-9H,3-7,12-13H2,1-2H3/t9-/m0/s1
InChIKeyVWTZWNPMODHPLM-VIFPVBQESA-N
MW230.31 g/mol
LogP0.21
Rot. Bonds8

About (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate

(3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate (PubChem CID 59776979) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate
PubChem CID59776979
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate
SMILESCC(C)C(=O)COC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C11H22N2O3/c1-8(2)10(14)7-16-11(15)9(13)5-3-4-6-12/h8-9H,3-7,12-13H2,1-2H3/t9-/m0/s1
InChIKeyVWTZWNPMODHPLM-VIFPVBQESA-N
XLogP0.21
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.21
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 (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate?
The IUPAC name of (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate (CID 59776979) is (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate?
The canonical SMILES for (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate is CC(C)C(=O)COC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate?
The InChIKey is VWTZWNPMODHPLM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3/c1-8(2)10(14)7-16-11(15)9(13)5-3-4-6-12/h8-9H,3-7,12-13H2,1-2H3/t9-/m0/s1.
What are the key properties of (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate?
(3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate has a molecular weight of 230.31 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxobutyl) (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 59776979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).