2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid

C27H54N4O4 — CID 20576070

IUPAC2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)NCCNCCNCCNC(=O)C(C)CC)C(=O)O
InChIInChI=1S/C27H54N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-24(27(34)35)22-25(32)30-20-18-28-16-17-29-19-21-31-26(33)23(3)5-2/h23-24,28-29H,4-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyPMXOFIDNETYKJL-UHFFFAOYSA-N
MW498.75 g/mol
LogP3.85
Rot. Bonds25

About 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid

2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid (PubChem CID 20576070) has the molecular formula C27H54N4O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid
PubChem CID20576070
Molecular FormulaC27H54N4O4
Molecular Weight498.75 g/mol
Exact Mass498.41
IUPAC Name2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)NCCNCCNCCNC(=O)C(C)CC)C(=O)O
InChIInChI=1S/C27H54N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-24(27(34)35)22-25(32)30-20-18-28-16-17-29-19-21-31-26(33)23(3)5-2/h23-24,28-29H,4-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyPMXOFIDNETYKJL-UHFFFAOYSA-N
XLogP3.85
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.75
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(propylamino)ethyl]butanamide
CID 62658824
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
CID 170853916
CID 170853916
2-butyl-6-(pentylamino)hexanoic acid
CID 91087810
2-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
2-dodecyldotriacontanoic acid
CID 90853745
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid?
The IUPAC name of 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid (CID 20576070) is 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid?
The canonical SMILES for 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid is CCCCCCCCCCCCC(CC(=O)NCCNCCNCCNC(=O)C(C)CC)C(=O)O.
What is the InChIKey of 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid?
The InChIKey is PMXOFIDNETYKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-24(27(34)35)22-25(32)30-20-18-28-16-17-29-19-21-31-26(33)23(3)5-2/h23-24,28-29H,4-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid?
2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid has a molecular weight of 498.75 g/mol, XLogP of 3.85, 25 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid is sourced from PubChem (CID 20576070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).