2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid

C38H62N2O9 — CID 3825592

IUPAC2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1OC(OCc2ccccc2)C(NC(C)=O)C(OC(C)C(=O)O)C1OC(C)=O
InChIInChI=1S/C38H62N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-39-36(43)35-34(48-30(4)42)33(47-28(2)37(44)45)32(40-29(3)41)38(49-35)46-27-31-24-21-20-22-25-31/h20-22,24-25,28,32-35,38H,5-19,23,26-27H2,1-4H3,(H,39,43)(H,40,41)(H,44,45)
InChIKeyPDZXTOLVIHFLGP-UHFFFAOYSA-N
MW690.92 g/mol
LogP6.60
Rot. Bonds26

About 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid

2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid (PubChem CID 3825592) has the molecular formula C38H62N2O9 and a molecular weight of 690.92 g/mol. Its IUPAC name is 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid
PubChem CID3825592
Molecular FormulaC38H62N2O9
Molecular Weight690.92 g/mol
Exact Mass690.45
IUPAC Name2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1OC(OCc2ccccc2)C(NC(C)=O)C(OC(C)C(=O)O)C1OC(C)=O
InChIInChI=1S/C38H62N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-39-36(43)35-34(48-30(4)42)33(47-28(2)37(44)45)32(40-29(3)41)38(49-35)46-27-31-24-21-20-22-25-31/h20-22,24-25,28,32-35,38H,5-19,23,26-27H2,1-4H3,(H,39,43)(H,40,41)(H,44,45)
InChIKeyPDZXTOLVIHFLGP-UHFFFAOYSA-N
XLogP6.60
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
CID 23820291
(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 7165540
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
(2R,3S,4R,5S)-N-hexyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 15371070
(2R)-2-[[(2R,4aS,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 98091953
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 124645168
(2S)-2-[[(2S,4aR,6R,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 40951068
[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 170903321
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 70492027
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 70508175
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid?
The IUPAC name of 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid (CID 3825592) is 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid?
The canonical SMILES for 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCNC(=O)C1OC(OCc2ccccc2)C(NC(C)=O)C(OC(C)C(=O)O)C1OC(C)=O.
What is the InChIKey of 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid?
The InChIKey is PDZXTOLVIHFLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-39-36(43)35-34(48-30(4)42)33(47-28(2)37(44)45)32(40-29(3)41)38(49-35)46-27-31-24-21-20-22-25-31/h20-22,24-25,28,32-35,38H,5-19,23,26-27H2,1-4H3,(H,39,43)(H,40,41)(H,44,45).
What are the key properties of 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid?
2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid has a molecular weight of 690.92 g/mol, XLogP of 6.60, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 3825592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).