(6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate

C13H27N3O3 — CID 90932676

IUPAC(6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate
SMILESCC(N)CCCC(=O)COC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C13H27N3O3/c1-10(15)5-4-6-11(17)9-19-13(18)12(16)7-2-3-8-14/h10,12H,2-9,14-16H2,1H3/t10?,12-/m0/s1
InChIKeyJWQJOHSRINXARO-KFJBMODSSA-N
MW273.38 g/mol
LogP0.07
Rot. Bonds11

About (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate

(6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate (PubChem CID 90932676) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate
PubChem CID90932676
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name(6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate
SMILESCC(N)CCCC(=O)COC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C13H27N3O3/c1-10(15)5-4-6-11(17)9-19-13(18)12(16)7-2-3-8-14/h10,12H,2-9,14-16H2,1H3/t10?,12-/m0/s1
InChIKeyJWQJOHSRINXARO-KFJBMODSSA-N
XLogP0.07
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate?
The IUPAC name of (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate (CID 90932676) is (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate?
The canonical SMILES for (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate is CC(N)CCCC(=O)COC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate?
The InChIKey is JWQJOHSRINXARO-KFJBMODSSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-10(15)5-4-6-11(17)9-19-13(18)12(16)7-2-3-8-14/h10,12H,2-9,14-16H2,1H3/t10?,12-/m0/s1.
What are the key properties of (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate?
(6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate has a molecular weight of 273.38 g/mol, XLogP of 0.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-oxoheptyl) (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 90932676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).