[(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate

C26H44N2O3 — CID 101078873

IUPAC[(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](OC(=O)NCCCC)c1ccccc1
InChIInChI=1S/C26H44N2O3/c1-4-6-8-9-10-11-12-13-17-20-24(29)28-22(3)25(23-18-15-14-16-19-23)31-26(30)27-21-7-5-2/h14-16,18-19,22,25H,4-13,17,20-21H2,1-3H3,(H,27,30)(H,28,29)/t22-,25-/m0/s1
InChIKeyZMPMMJZPGQWQDJ-DHLKQENFSA-N
MW432.65 g/mol
LogP6.68
Rot. Bonds17

About [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate

[(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate (PubChem CID 101078873) has the molecular formula C26H44N2O3 and a molecular weight of 432.65 g/mol. Its IUPAC name is [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate.

Molecular Properties

Compound Name[(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate
PubChem CID101078873
Molecular FormulaC26H44N2O3
Molecular Weight432.65 g/mol
Exact Mass432.34
IUPAC Name[(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](OC(=O)NCCCC)c1ccccc1
InChIInChI=1S/C26H44N2O3/c1-4-6-8-9-10-11-12-13-17-20-24(29)28-22(3)25(23-18-15-14-16-19-23)31-26(30)27-21-7-5-2/h14-16,18-19,22,25H,4-13,17,20-21H2,1-3H3,(H,27,30)(H,28,29)/t22-,25-/m0/s1
InChIKeyZMPMMJZPGQWQDJ-DHLKQENFSA-N
XLogP6.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate
CID 101078877
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
CID 71070107
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
N-[(1R)-1-phenylethoxy]decanamide
CID 174849050

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate?
The IUPAC name of [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate (CID 101078873) is [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate.
What is the SMILES notation for [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate?
The canonical SMILES for [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate is CCCCCCCCCCCC(=O)N[C@@H](C)[C@H](OC(=O)NCCCC)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate?
The InChIKey is ZMPMMJZPGQWQDJ-DHLKQENFSA-N. The full InChI is InChI=1S/C26H44N2O3/c1-4-6-8-9-10-11-12-13-17-20-24(29)28-22(3)25(23-18-15-14-16-19-23)31-26(30)27-21-7-5-2/h14-16,18-19,22,25H,4-13,17,20-21H2,1-3H3,(H,27,30)(H,28,29)/t22-,25-/m0/s1.
What are the key properties of [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate?
[(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate has a molecular weight of 432.65 g/mol, XLogP of 6.68, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate is sourced from PubChem (CID 101078873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).