(2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide

C22H43NO3 — CID 163091999

IUPAC(2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide
SMILESCCCCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)N[C@H](C)CO
InChIInChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-22(3,26-20)21(25)23-19(2)18-24/h19-20,24H,4-18H2,1-3H3,(H,23,25)/t19-,20-,22+/m1/s1
InChIKeyWTOKUHHGBBPESF-SJBKTWHCSA-N
MW369.59 g/mol
LogP5.12
Rot. Bonds17

About (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide

(2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide (PubChem CID 163091999) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide
PubChem CID163091999
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name(2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide
SMILESCCCCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)N[C@H](C)CO
InChIInChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-22(3,26-20)21(25)23-19(2)18-24/h19-20,24H,4-18H2,1-3H3,(H,23,25)/t19-,20-,22+/m1/s1
InChIKeyWTOKUHHGBBPESF-SJBKTWHCSA-N
XLogP5.12
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Semiplenamide G
CID 21589501
Semiplenamide F
CID 10022023
N-[(3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
CID 44340917
N-(2-hydroxyethyl)-2-tetradecyloxirane-2-carboxamide
CID 13706909
Lactariamide A
CID 11767538
[(2R)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate
CID 163038607
2-hydroxy-N-[2-hydroxy-1-(3-tetradecyloxiran-2-yl)ethyl]tetracosanamide
CID 73093638
(2R,3R)-3-hydroxy-N-((S)-1-hydroxypropan-2-yl)-2-methyldecanamide
CID 177896834
N-(3-hydroxypropyl)-2-tetradecyloxirane-2-carboxamide
CID 20511368
N-(3-hydroxypropyl)-2-pentadecyloxirane-2-carboxamide
CID 20511377
N-ethyl-3-methyl-2-tetradecyloxirane-2-carboxamide
CID 20511389
N-butyl-2-tridecyloxirane-2-carboxamide
CID 20511398

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide?
The IUPAC name of (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide (CID 163091999) is (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide is CCCCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)N[C@H](C)CO.
What is the InChIKey of (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide?
The InChIKey is WTOKUHHGBBPESF-SJBKTWHCSA-N. The full InChI is InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-22(3,26-20)21(25)23-19(2)18-24/h19-20,24H,4-18H2,1-3H3,(H,23,25)/t19-,20-,22+/m1/s1.
What are the key properties of (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide?
(2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide has a molecular weight of 369.59 g/mol, XLogP of 5.12, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-3-pentadecyloxirane-2-carboxamide is sourced from PubChem (CID 163091999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).