2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid

C29H43N3O5 — CID 101014987

IUPAC2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCCNC(=O)c1nc(CCc2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C29H43N3O5/c1-3-4-5-6-7-8-12-18-25(33)31-24(29(35)36)17-13-14-21-30-28(34)27-22(2)37-26(32-27)20-19-23-15-10-9-11-16-23/h9-11,15-16,24H,3-8,12-14,17-21H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)
InChIKeyMLRAVSFTSPWESA-UHFFFAOYSA-N
MW513.68 g/mol
LogP5.38
Rot. Bonds19

About 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid

2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid (PubChem CID 101014987) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
PubChem CID101014987
Molecular FormulaC29H43N3O5
Molecular Weight513.68 g/mol
Exact Mass513.32
IUPAC Name2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCCNC(=O)c1nc(CCc2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C29H43N3O5/c1-3-4-5-6-7-8-12-18-25(33)31-24(29(35)36)17-13-14-21-30-28(34)27-22(2)37-26(32-27)20-19-23-15-10-9-11-16-23/h9-11,15-16,24H,3-8,12-14,17-21H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)
InChIKeyMLRAVSFTSPWESA-UHFFFAOYSA-N
XLogP5.38
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
2-(decanoylamino)-5-[3-[(2,5-diphenyl-1,3-oxazole-4-carbonyl)amino]propylamino]-5-oxopentanoic acid
CID 101061868
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid
CID 101014983
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid
CID 101015973
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731627

Frequently Asked Questions

What is the IUPAC name of 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid (CID 101014987) is 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid is CCCCCCCCCC(=O)NC(CCCCNC(=O)c1nc(CCc2ccccc2)oc1C)C(=O)O.
What is the InChIKey of 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is MLRAVSFTSPWESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-3-4-5-6-7-8-12-18-25(33)31-24(29(35)36)17-13-14-21-30-28(34)27-22(2)37-26(32-27)20-19-23-15-10-9-11-16-23/h9-11,15-16,24H,3-8,12-14,17-21H2,1-2H3,(H,30,34)(H,31,33)(H,35,36).
What are the key properties of 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 513.68 g/mol, XLogP of 5.38, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 101014987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).