(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid

C37H58N2O8 — CID 67916220

IUPAC(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc([C@@H](CNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)C(=O)O)cc1
InChIInChI=1S/C37H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(42)39-31-24-22-30(23-25-31)32(36(44)45)26-38-35(43)34(47-29(3)41)37(4,5)27-46-28(2)40/h13-14,22-25,32,34H,6-12,15-21,26-27H2,1-5H3,(H,38,43)(H,39,42)(H,44,45)/b14-13-/t32-,34?/m1/s1
InChIKeyDZTWFXOEIYEOJU-ZPTZUBLGSA-N
MW658.88 g/mol
LogP7.47
Rot. Bonds25

About (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid

(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid (PubChem CID 67916220) has the molecular formula C37H58N2O8 and a molecular weight of 658.88 g/mol. Its IUPAC name is (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid
PubChem CID67916220
Molecular FormulaC37H58N2O8
Molecular Weight658.88 g/mol
Exact Mass658.42
IUPAC Name(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc([C@@H](CNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)C(=O)O)cc1
InChIInChI=1S/C37H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(42)39-31-24-22-30(23-25-31)32(36(44)45)26-38-35(43)34(47-29(3)41)37(4,5)27-46-28(2)40/h13-14,22-25,32,34H,6-12,15-21,26-27H2,1-5H3,(H,38,43)(H,39,42)(H,44,45)/b14-13-/t32-,34?/m1/s1
InChIKeyDZTWFXOEIYEOJU-ZPTZUBLGSA-N
XLogP7.47
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate
CID 54101696
[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate
CID 67795143
3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid
CID 54403873
2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795866
[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67794522
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67795052
2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid
CID 173345461
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
N-[4-(1-aminoethyl)phenyl]nonanamide
CID 65449674

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid (CID 67916220) is (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc([C@@H](CNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid?
The InChIKey is DZTWFXOEIYEOJU-ZPTZUBLGSA-N. The full InChI is InChI=1S/C37H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(42)39-31-24-22-30(23-25-31)32(36(44)45)26-38-35(43)34(47-29(3)41)37(4,5)27-46-28(2)40/h13-14,22-25,32,34H,6-12,15-21,26-27H2,1-5H3,(H,38,43)(H,39,42)(H,44,45)/b14-13-/t32-,34?/m1/s1.
What are the key properties of (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid?
(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid has a molecular weight of 658.88 g/mol, XLogP of 7.47, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 67916220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).