(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide

C25H40N2O3 — CID 74223433

IUPAC(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)[C@@H](C)O
InChIInChI=1S/C25H40N2O3/c1-3-4-5-6-7-8-9-10-11-15-20-26-25(30)24(21(2)28)27-23(29)19-18-22-16-13-12-14-17-22/h12-14,16-19,21,24,28H,3-11,15,20H2,1-2H3,(H,26,30)(H,27,29)/b19-18+/t21-,24+/m1/s1
InChIKeyAGEMITJJYWVUMH-WKYFRGRKSA-N
MW416.61 g/mol
LogP4.60
Rot. Bonds16

About (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide

(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide (PubChem CID 74223433) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide.

Molecular Properties

Compound Name(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
PubChem CID74223433
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)[C@@H](C)O
InChIInChI=1S/C25H40N2O3/c1-3-4-5-6-7-8-9-10-11-15-20-26-25(30)24(21(2)28)27-23(29)19-18-22-16-13-12-14-17-22/h12-14,16-19,21,24,28H,3-11,15,20H2,1-2H3,(H,26,30)(H,27,29)/b19-18+/t21-,24+/m1/s1
InChIKeyAGEMITJJYWVUMH-WKYFRGRKSA-N
XLogP4.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
N-octyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4115175
(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide
CID 163193968
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
(2E,6Z)-N-decyl-7-phenylhepta-2,6-dienamide
CID 70372352
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 123551290

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
The IUPAC name of (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide (CID 74223433) is (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide.
What is the SMILES notation for (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
The canonical SMILES for (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)[C@@H](C)O.
What is the InChIKey of (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
The InChIKey is AGEMITJJYWVUMH-WKYFRGRKSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-3-4-5-6-7-8-9-10-11-15-20-26-25(30)24(21(2)28)27-23(29)19-18-22-16-13-12-14-17-22/h12-14,16-19,21,24,28H,3-11,15,20H2,1-2H3,(H,26,30)(H,27,29)/b19-18+/t21-,24+/m1/s1.
What are the key properties of (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide has a molecular weight of 416.61 g/mol, XLogP of 4.60, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide is sourced from PubChem (CID 74223433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).