ditetradecyl 2-aminopentanedioate

C33H65NO4 — CID 14459260

IUPACditetradecyl 2-aminopentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(N)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H65NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-32(35)28-27-31(34)33(36)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3
InChIKeyCRFSSMHIOMPWFK-UHFFFAOYSA-N
MW539.89 g/mol
LogP9.58
Rot. Bonds30

About ditetradecyl 2-aminopentanedioate

ditetradecyl 2-aminopentanedioate (PubChem CID 14459260) has the molecular formula C33H65NO4 and a molecular weight of 539.89 g/mol. Its IUPAC name is ditetradecyl 2-aminopentanedioate.

Molecular Properties

Compound Nameditetradecyl 2-aminopentanedioate
PubChem CID14459260
Molecular FormulaC33H65NO4
Molecular Weight539.89 g/mol
Exact Mass539.49
IUPAC Nameditetradecyl 2-aminopentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(N)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H65NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-32(35)28-27-31(34)33(36)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3
InChIKeyCRFSSMHIOMPWFK-UHFFFAOYSA-N
XLogP9.58
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dioctadecyl 2-aminopentanedioate
CID 10078023
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
heptyl 4-amino-5-oxohexanoate
CID 145221030
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127

Frequently Asked Questions

What is the IUPAC name of ditetradecyl 2-aminopentanedioate?
The IUPAC name of ditetradecyl 2-aminopentanedioate (CID 14459260) is ditetradecyl 2-aminopentanedioate.
What is the SMILES notation for ditetradecyl 2-aminopentanedioate?
The canonical SMILES for ditetradecyl 2-aminopentanedioate is CCCCCCCCCCCCCCOC(=O)CCC(N)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of ditetradecyl 2-aminopentanedioate?
The InChIKey is CRFSSMHIOMPWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-32(35)28-27-31(34)33(36)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3.
What are the key properties of ditetradecyl 2-aminopentanedioate?
ditetradecyl 2-aminopentanedioate has a molecular weight of 539.89 g/mol, XLogP of 9.58, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl 2-aminopentanedioate is sourced from PubChem (CID 14459260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).