5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid

C28H55NO5 — CID 89199768

IUPAC5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(CCCCCC)C(=O)O)OC(=O)[C@H](N)CC(C)C
InChIInChI=1S/C28H55NO5/c1-5-7-9-11-12-13-14-15-16-18-23(34-28(33)25(29)20-22(3)4)21-26(30)24(27(31)32)19-17-10-8-6-2/h22-26,30H,5-21,29H2,1-4H3,(H,31,32)/t23?,24?,25-,26?/m1/s1
InChIKeyZPSIRTOWUTXXJS-JNLVHHEDSA-N
MW485.75 g/mol
LogP6.61
Rot. Bonds23

About 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid

5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid (PubChem CID 89199768) has the molecular formula C28H55NO5 and a molecular weight of 485.75 g/mol. Its IUPAC name is 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid.

Molecular Properties

Compound Name5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
PubChem CID89199768
Molecular FormulaC28H55NO5
Molecular Weight485.75 g/mol
Exact Mass485.41
IUPAC Name5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(CCCCCC)C(=O)O)OC(=O)[C@H](N)CC(C)C
InChIInChI=1S/C28H55NO5/c1-5-7-9-11-12-13-14-15-16-18-23(34-28(33)25(29)20-22(3)4)21-26(30)24(27(31)32)19-17-10-8-6-2/h22-26,30H,5-21,29H2,1-4H3,(H,31,32)/t23?,24?,25-,26?/m1/s1
InChIKeyZPSIRTOWUTXXJS-JNLVHHEDSA-N
XLogP6.61
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
CID 25140052
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
CID 14607539
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
CID 171118956
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid?
The IUPAC name of 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid (CID 89199768) is 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid.
What is the SMILES notation for 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid?
The canonical SMILES for 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid is CCCCCCCCCCCC(CC(O)C(CCCCCC)C(=O)O)OC(=O)[C@H](N)CC(C)C.
What is the InChIKey of 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid?
The InChIKey is ZPSIRTOWUTXXJS-JNLVHHEDSA-N. The full InChI is InChI=1S/C28H55NO5/c1-5-7-9-11-12-13-14-15-16-18-23(34-28(33)25(29)20-22(3)4)21-26(30)24(27(31)32)19-17-10-8-6-2/h22-26,30H,5-21,29H2,1-4H3,(H,31,32)/t23?,24?,25-,26?/m1/s1.
What are the key properties of 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid?
5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid has a molecular weight of 485.75 g/mol, XLogP of 6.61, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid is sourced from PubChem (CID 89199768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).