2-amino-2-octanoylbutanedioic acid

C12H21NO5 — CID 154684693

IUPAC2-amino-2-octanoylbutanedioic acid
SMILESCCCCCCCC(=O)C(N)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H21NO5/c1-2-3-4-5-6-7-9(14)12(13,11(17)18)8-10(15)16/h2-8,13H2,1H3,(H,15,16)(H,17,18)
InChIKeyIRTZFDGTXFTJTA-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.17
Rot. Bonds10

About 2-amino-2-octanoylbutanedioic acid

2-amino-2-octanoylbutanedioic acid (PubChem CID 154684693) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-amino-2-octanoylbutanedioic acid.

Molecular Properties

Compound Name2-amino-2-octanoylbutanedioic acid
PubChem CID154684693
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-amino-2-octanoylbutanedioic acid
SMILESCCCCCCCC(=O)C(N)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H21NO5/c1-2-3-4-5-6-7-9(14)12(13,11(17)18)8-10(15)16/h2-8,13H2,1H3,(H,15,16)(H,17,18)
InChIKeyIRTZFDGTXFTJTA-UHFFFAOYSA-N
XLogP1.17
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960
3,3-diamino-4-oxononadecanoic acid
CID 118609165
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
4-amino-4-hexadecanoyl-5-oxoicosanoic acid
CID 175586203
2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
CID 19421297
(2S)-2-amino-2-(2-methylpropyl)-3-oxodecanoic acid
CID 140785640
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
2,2-di(tetradecanoyl)butanedioic acid
CID 175497379
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
2-amino-2-methyloctadecan-3-one
CID 175961283

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-octanoylbutanedioic acid?
The IUPAC name of 2-amino-2-octanoylbutanedioic acid (CID 154684693) is 2-amino-2-octanoylbutanedioic acid.
What is the SMILES notation for 2-amino-2-octanoylbutanedioic acid?
The canonical SMILES for 2-amino-2-octanoylbutanedioic acid is CCCCCCCC(=O)C(N)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-2-octanoylbutanedioic acid?
The InChIKey is IRTZFDGTXFTJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-3-4-5-6-7-9(14)12(13,11(17)18)8-10(15)16/h2-8,13H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-2-octanoylbutanedioic acid?
2-amino-2-octanoylbutanedioic acid has a molecular weight of 259.30 g/mol, XLogP of 1.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-octanoylbutanedioic acid is sourced from PubChem (CID 154684693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).