2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid

C34H66N2O4 — CID 175242388

IUPAC2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)C(N)(CC)C(=O)O
InChIInChI=1S/C34H66N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32(38)36-30-31(37)34(35,4-2)33(39)40/h3-30,35H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyROBVWGSESDQWQD-UHFFFAOYSA-N
MW566.91 g/mol
LogP9.03
Rot. Bonds31

About 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid

2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid (PubChem CID 175242388) has the molecular formula C34H66N2O4 and a molecular weight of 566.91 g/mol. Its IUPAC name is 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid
PubChem CID175242388
Molecular FormulaC34H66N2O4
Molecular Weight566.91 g/mol
Exact Mass566.50
IUPAC Name2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)C(N)(CC)C(=O)O
InChIInChI=1S/C34H66N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32(38)36-30-31(37)34(35,4-2)33(39)40/h3-30,35H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyROBVWGSESDQWQD-UHFFFAOYSA-N
XLogP9.03
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 59.03
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

2-amino-2-[3-(ethylamino)-3-oxopropyl]-3-oxooctanoic acid
CID 151236930
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
N-(hydroxymethyl)henicosanamide
CID 102116485
2-[4-(octanoylamino)butanoylamino]acetic acid
CID 170428184
2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
sodium;hydride;methyl 2-(dodecanoylamino)acetate
CID 175291448
2-amino-2-octanoylbutanedioic acid
CID 154684693
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
N-ethylhexadecanamide
CID 18377756
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid?
The IUPAC name of 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid (CID 175242388) is 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid?
The canonical SMILES for 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)C(N)(CC)C(=O)O.
What is the InChIKey of 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid?
The InChIKey is ROBVWGSESDQWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32(38)36-30-31(37)34(35,4-2)33(39)40/h3-30,35H2,1-2H3,(H,36,38)(H,39,40).
What are the key properties of 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid?
2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid has a molecular weight of 566.91 g/mol, XLogP of 9.03, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-4-(octacosanoylamino)-3-oxobutanoic acid is sourced from PubChem (CID 175242388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).