tert-butyl 3-formamido-2-(octadecanoylamino)propanoate

C26H50N2O4 — CID 178135295

IUPACtert-butyl 3-formamido-2-(octadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CNC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-23(21-27-22-29)25(31)32-26(2,3)4/h22-23H,5-21H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyPKRSLLFZHAQRKK-UHFFFAOYSA-N
MW454.70 g/mol
LogP5.82
Rot. Bonds21

About tert-butyl 3-formamido-2-(octadecanoylamino)propanoate

tert-butyl 3-formamido-2-(octadecanoylamino)propanoate (PubChem CID 178135295) has the molecular formula C26H50N2O4 and a molecular weight of 454.70 g/mol. Its IUPAC name is tert-butyl 3-formamido-2-(octadecanoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-formamido-2-(octadecanoylamino)propanoate
PubChem CID178135295
Molecular FormulaC26H50N2O4
Molecular Weight454.70 g/mol
Exact Mass454.38
IUPAC Nametert-butyl 3-formamido-2-(octadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CNC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-23(21-27-22-29)25(31)32-26(2,3)4/h22-23H,5-21H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyPKRSLLFZHAQRKK-UHFFFAOYSA-N
XLogP5.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167116055
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 177324906
1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 177324908
[2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate
CID 22880400
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59180738
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
butyl 2,3-bis(octadecanoylamino)propanoate
CID 88849374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formamido-2-(octadecanoylamino)propanoate?
The IUPAC name of tert-butyl 3-formamido-2-(octadecanoylamino)propanoate (CID 178135295) is tert-butyl 3-formamido-2-(octadecanoylamino)propanoate.
What is the SMILES notation for tert-butyl 3-formamido-2-(octadecanoylamino)propanoate?
The canonical SMILES for tert-butyl 3-formamido-2-(octadecanoylamino)propanoate is CCCCCCCCCCCCCCCCCC(=O)NC(CNC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-formamido-2-(octadecanoylamino)propanoate?
The InChIKey is PKRSLLFZHAQRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-23(21-27-22-29)25(31)32-26(2,3)4/h22-23H,5-21H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl 3-formamido-2-(octadecanoylamino)propanoate?
tert-butyl 3-formamido-2-(octadecanoylamino)propanoate has a molecular weight of 454.70 g/mol, XLogP of 5.82, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formamido-2-(octadecanoylamino)propanoate is sourced from PubChem (CID 178135295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).