1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate

C19H34N2O6 — CID 174825686

IUPAC1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CN
InChIInChI=1S/C19H34N2O6/c1-2-3-4-5-6-7-8-9-10-11-16(22)26-17(23)13-12-15(21)19(25)27-18(24)14-20/h15H,2-14,20-21H2,1H3/t15-/m0/s1
InChIKeyXSWJNMWTGOBVQY-HNNXBMFYSA-N
MW386.49 g/mol
LogP2.11
Rot. Bonds15

About 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate

1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate (PubChem CID 174825686) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
PubChem CID174825686
Molecular FormulaC19H34N2O6
Molecular Weight386.49 g/mol
Exact Mass386.24
IUPAC Name1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CN
InChIInChI=1S/C19H34N2O6/c1-2-3-4-5-6-7-8-9-10-11-16(22)26-17(23)13-12-15(21)19(25)27-18(24)14-20/h15H,2-14,20-21H2,1H3/t15-/m0/s1
InChIKeyXSWJNMWTGOBVQY-HNNXBMFYSA-N
XLogP2.11
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
CID 135151678
CID 175984462
CID 175984462
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate?
The IUPAC name of 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate (CID 174825686) is 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate.
What is the SMILES notation for 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate?
The canonical SMILES for 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate is CCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CN.
What is the InChIKey of 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate?
The InChIKey is XSWJNMWTGOBVQY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H34N2O6/c1-2-3-4-5-6-7-8-9-10-11-16(22)26-17(23)13-12-15(21)19(25)27-18(24)14-20/h15H,2-14,20-21H2,1H3/t15-/m0/s1.
What are the key properties of 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate?
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate has a molecular weight of 386.49 g/mol, XLogP of 2.11, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 174825686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).