(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate

C8H17N2O7P — CID 174743807

IUPAC(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC(=O)COP(=O)(O)O
InChIInChI=1S/C8H17N2O7P/c9-4-2-1-3-6(10)8(12)17-7(11)5-16-18(13,14)15/h6H,1-5,9-10H2,(H2,13,14,15)/t6-/m0/s1
InChIKeyVHAJTTFOJPZOCD-LURJTMIESA-N
MW284.20 g/mol
LogP-1.38
Rot. Bonds8

About (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate

(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate (PubChem CID 174743807) has the molecular formula C8H17N2O7P and a molecular weight of 284.20 g/mol. Its IUPAC name is (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
PubChem CID174743807
Molecular FormulaC8H17N2O7P
Molecular Weight284.20 g/mol
Exact Mass284.08
IUPAC Name(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC(=O)COP(=O)(O)O
InChIInChI=1S/C8H17N2O7P/c9-4-2-1-3-6(10)8(12)17-7(11)5-16-18(13,14)15/h6H,1-5,9-10H2,(H2,13,14,15)/t6-/m0/s1
InChIKeyVHAJTTFOJPZOCD-LURJTMIESA-N
XLogP-1.38
TPSA162.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743806
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
CID 174780244
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
CID 172722392
CID 172722392
phosphono (2S)-2,6-diaminohexanoate
CID 57260798
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
phosphono (2S)-2,6-diaminohexaneperoxoate
CID 54525667
amino (2S)-2,6-diaminohexanoate
CID 18651785
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
phosphono (2R)-2,5-diaminopentanoate;hydrofluoride
CID 88815314
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678

Frequently Asked Questions

What is the IUPAC name of (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate?
The IUPAC name of (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate (CID 174743807) is (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate?
The canonical SMILES for (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)OC(=O)COP(=O)(O)O.
What is the InChIKey of (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate?
The InChIKey is VHAJTTFOJPZOCD-LURJTMIESA-N. The full InChI is InChI=1S/C8H17N2O7P/c9-4-2-1-3-6(10)8(12)17-7(11)5-16-18(13,14)15/h6H,1-5,9-10H2,(H2,13,14,15)/t6-/m0/s1.
What are the key properties of (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate?
(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate has a molecular weight of 284.20 g/mol, XLogP of -1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 174743807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).