[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate

C23H30INO2 — CID 10624516

IUPAC[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate
SMILESCC(=O)O[C@H](CI)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H30INO2/c1-18(2)14-22(23(15-24)27-19(3)26)25(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-13,18,22-23H,14-17H2,1-3H3/t22-,23+/m0/s1
InChIKeyDXQMHBAIXNTVFK-XZOQPEGZSA-N
MW479.40 g/mol
LogP5.47
Rot. Bonds10

About [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate

[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate (PubChem CID 10624516) has the molecular formula C23H30INO2 and a molecular weight of 479.40 g/mol. Its IUPAC name is [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate
PubChem CID10624516
Molecular FormulaC23H30INO2
Molecular Weight479.40 g/mol
Exact Mass479.13
IUPAC Name[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate
SMILESCC(=O)O[C@H](CI)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H30INO2/c1-18(2)14-22(23(15-24)27-19(3)26)25(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-13,18,22-23H,14-17H2,1-3H3/t22-,23+/m0/s1
InChIKeyDXQMHBAIXNTVFK-XZOQPEGZSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
CID 22880944
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(1R,2S)-1-cyclopenta-2,4-dien-1-yl-2-(dibenzylamino)-4-methylpentan-1-ol
CID 101059761
2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid
CID 175153951
[(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 14945800
(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol
CID 102427916
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 141419745
N-benzyl-N-propan-2-ylacetamide
CID 23534449

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate (CID 10624516) is [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate is CC(=O)O[C@H](CI)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate?
The InChIKey is DXQMHBAIXNTVFK-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H30INO2/c1-18(2)14-22(23(15-24)27-19(3)26)25(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-13,18,22-23H,14-17H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate?
[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate has a molecular weight of 479.40 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate is sourced from PubChem (CID 10624516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).