[(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate

C32H63NO3 — CID 58668231

IUPAC[(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCC[C@H](C)COC(C)=O
InChIInChI=1S/C32H63NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33-32(35)27-25-26-30(2)29-36-31(3)34/h30H,4-29H2,1-3H3,(H,33,35)/t30-/m0/s1
InChIKeyDBBTULYVYLRUFU-PMERELPUSA-N
MW509.86 g/mol
LogP9.68
Rot. Bonds28

About [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate

[(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate (PubChem CID 58668231) has the molecular formula C32H63NO3 and a molecular weight of 509.86 g/mol. Its IUPAC name is [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate.

Molecular Properties

Compound Name[(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate
PubChem CID58668231
Molecular FormulaC32H63NO3
Molecular Weight509.86 g/mol
Exact Mass509.48
IUPAC Name[(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCC[C@H](C)COC(C)=O
InChIInChI=1S/C32H63NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33-32(35)27-25-26-30(2)29-36-31(3)34/h30H,4-29H2,1-3H3,(H,33,35)/t30-/m0/s1
InChIKeyDBBTULYVYLRUFU-PMERELPUSA-N
XLogP9.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-N'-(7-methyldecyl)pentanediamide
CID 167061111
4-methyl-N-tridecylhexanamide
CID 89162842
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
N-(5-amino-4-methylpentyl)hexanamide
CID 57163193
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N'-heptyl-N-hexylpentanediamide
CID 154688669

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate?
The IUPAC name of [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate (CID 58668231) is [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate.
What is the SMILES notation for [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate?
The canonical SMILES for [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate is CCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCC[C@H](C)COC(C)=O.
What is the InChIKey of [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate?
The InChIKey is DBBTULYVYLRUFU-PMERELPUSA-N. The full InChI is InChI=1S/C32H63NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33-32(35)27-25-26-30(2)29-36-31(3)34/h30H,4-29H2,1-3H3,(H,33,35)/t30-/m0/s1.
What are the key properties of [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate?
[(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate has a molecular weight of 509.86 g/mol, XLogP of 9.68, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate is sourced from PubChem (CID 58668231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).