butyl 2,3-bis(octadecanoylamino)propanoate

C43H84N2O4 — CID 88849374

IUPACbutyl 2,3-bis(octadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)OCCCC
InChIInChI=1S/C43H84N2O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(46)44-39-40(43(48)49-38-9-6-3)45-42(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h40H,4-39H2,1-3H3,(H,44,46)(H,45,47)
InChIKeyJPGSJSFUTDQSRY-UHFFFAOYSA-N
MW693.15 g/mol
LogP12.45
Rot. Bonds39

About butyl 2,3-bis(octadecanoylamino)propanoate

butyl 2,3-bis(octadecanoylamino)propanoate (PubChem CID 88849374) has the molecular formula C43H84N2O4 and a molecular weight of 693.15 g/mol. Its IUPAC name is butyl 2,3-bis(octadecanoylamino)propanoate.

Molecular Properties

Compound Namebutyl 2,3-bis(octadecanoylamino)propanoate
PubChem CID88849374
Molecular FormulaC43H84N2O4
Molecular Weight693.15 g/mol
Exact Mass692.64
IUPAC Namebutyl 2,3-bis(octadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)OCCCC
InChIInChI=1S/C43H84N2O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(46)44-39-40(43(48)49-38-9-6-3)45-42(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h40H,4-39H2,1-3H3,(H,44,46)(H,45,47)
InChIKeyJPGSJSFUTDQSRY-UHFFFAOYSA-N
XLogP12.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.15
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
CID 174830335
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium
CID 121434498
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735

Frequently Asked Questions

What is the IUPAC name of butyl 2,3-bis(octadecanoylamino)propanoate?
The IUPAC name of butyl 2,3-bis(octadecanoylamino)propanoate (CID 88849374) is butyl 2,3-bis(octadecanoylamino)propanoate.
What is the SMILES notation for butyl 2,3-bis(octadecanoylamino)propanoate?
The canonical SMILES for butyl 2,3-bis(octadecanoylamino)propanoate is CCCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)OCCCC.
What is the InChIKey of butyl 2,3-bis(octadecanoylamino)propanoate?
The InChIKey is JPGSJSFUTDQSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84N2O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(46)44-39-40(43(48)49-38-9-6-3)45-42(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h40H,4-39H2,1-3H3,(H,44,46)(H,45,47).
What are the key properties of butyl 2,3-bis(octadecanoylamino)propanoate?
butyl 2,3-bis(octadecanoylamino)propanoate has a molecular weight of 693.15 g/mol, XLogP of 12.45, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3-bis(octadecanoylamino)propanoate is sourced from PubChem (CID 88849374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).