(2-aminoacetyl) 2,8-diaminooctanoate

C10H21N3O3 — CID 56999097

IUPAC(2-aminoacetyl) 2,8-diaminooctanoate
SMILESNCCCCCCC(N)C(=O)OC(=O)CN
InChIInChI=1S/C10H21N3O3/c11-6-4-2-1-3-5-8(13)10(15)16-9(14)7-12/h8H,1-7,11-13H2
InChIKeyPCXPUHPJQQYLHA-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.75
Rot. Bonds8

About (2-aminoacetyl) 2,8-diaminooctanoate

(2-aminoacetyl) 2,8-diaminooctanoate (PubChem CID 56999097) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2-aminoacetyl) 2,8-diaminooctanoate.

Molecular Properties

Compound Name(2-aminoacetyl) 2,8-diaminooctanoate
PubChem CID56999097
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name(2-aminoacetyl) 2,8-diaminooctanoate
SMILESNCCCCCCC(N)C(=O)OC(=O)CN
InChIInChI=1S/C10H21N3O3/c11-6-4-2-1-3-5-8(13)10(15)16-9(14)7-12/h8H,1-7,11-13H2
InChIKeyPCXPUHPJQQYLHA-UHFFFAOYSA-N
XLogP-0.75
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 172722392
CID 172722392
(2-aminoacetyl) 2,4-diaminobutanoate
CID 57012289
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
CID 174780244
amino (2S)-2,6-diaminohexanoate
CID 18651785
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate
CID 123467856
(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743807
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 2,8-diaminooctanoate?
The IUPAC name of (2-aminoacetyl) 2,8-diaminooctanoate (CID 56999097) is (2-aminoacetyl) 2,8-diaminooctanoate.
What is the SMILES notation for (2-aminoacetyl) 2,8-diaminooctanoate?
The canonical SMILES for (2-aminoacetyl) 2,8-diaminooctanoate is NCCCCCCC(N)C(=O)OC(=O)CN.
What is the InChIKey of (2-aminoacetyl) 2,8-diaminooctanoate?
The InChIKey is PCXPUHPJQQYLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3/c11-6-4-2-1-3-5-8(13)10(15)16-9(14)7-12/h8H,1-7,11-13H2.
What are the key properties of (2-aminoacetyl) 2,8-diaminooctanoate?
(2-aminoacetyl) 2,8-diaminooctanoate has a molecular weight of 231.30 g/mol, XLogP of -0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 2,8-diaminooctanoate is sourced from PubChem (CID 56999097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).