5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate

C12H21NO5 — CID 135151670

IUPAC5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate
SMILESCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC
InChIInChI=1S/C12H21NO5/c1-3-4-5-6-10(14)18-11(15)8-7-9(13)12(16)17-2/h9H,3-8,13H2,1-2H3/t9-/m0/s1
InChIKeyKZAKJRNDNVTNJN-VIFPVBQESA-N
MW259.30 g/mol
LogP0.92
Rot. Bonds8

About 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate

5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate (PubChem CID 135151670) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate
PubChem CID135151670
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate
SMILESCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC
InChIInChI=1S/C12H21NO5/c1-3-4-5-6-10(14)18-11(15)8-7-9(13)12(16)17-2/h9H,3-8,13H2,1-2H3/t9-/m0/s1
InChIKeyKZAKJRNDNVTNJN-VIFPVBQESA-N
XLogP0.92
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
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

1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
CID 135151678
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
sodium (2R)-2-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 87959337
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752

Frequently Asked Questions

What is the IUPAC name of 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate?
The IUPAC name of 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate (CID 135151670) is 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate.
What is the SMILES notation for 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate?
The canonical SMILES for 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate is CCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC.
What is the InChIKey of 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate?
The InChIKey is KZAKJRNDNVTNJN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO5/c1-3-4-5-6-10(14)18-11(15)8-7-9(13)12(16)17-2/h9H,3-8,13H2,1-2H3/t9-/m0/s1.
What are the key properties of 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate?
5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate has a molecular weight of 259.30 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 135151670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).