tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate

C39H53N3O7 — CID 139062706

IUPACtris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
SMILESCC[C@@H](O)CNC(=O)/C=C/c1ccccc1.CC[C@@H](O)CNC(=O)/C=C/c1ccccc1.CC[C@@H](O)CNC(=O)/C=C/c1ccccc1.O
InChIInChI=1S/3C13H17NO2.H2O/c3*1-2-12(15)10-14-13(16)9-8-11-6-4-3-5-7-11;/h3*3-9,12,15H,2,10H2,1H3,(H,14,16);1H2/b3*9-8+;/t3*12-;/m111./s1
InChIKeyZZCKYZFXHNSBHH-VDGGOFNLSA-N
MW675.87 g/mol
LogP3.94
Rot. Bonds15

About tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate

tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate (PubChem CID 139062706) has the molecular formula C39H53N3O7 and a molecular weight of 675.87 g/mol. Its IUPAC name is tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate.

Molecular Properties

Compound Nametris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
PubChem CID139062706
Molecular FormulaC39H53N3O7
Molecular Weight675.87 g/mol
Exact Mass675.39
IUPAC Nametris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
SMILESCC[C@@H](O)CNC(=O)/C=C/c1ccccc1.CC[C@@H](O)CNC(=O)/C=C/c1ccccc1.CC[C@@H](O)CNC(=O)/C=C/c1ccccc1.O
InChIInChI=1S/3C13H17NO2.H2O/c3*1-2-12(15)10-14-13(16)9-8-11-6-4-3-5-7-11;/h3*3-9,12,15H,2,10H2,1H3,(H,14,16);1H2/b3*9-8+;/t3*12-;/m111./s1
InChIKeyZZCKYZFXHNSBHH-VDGGOFNLSA-N
XLogP3.94
TPSA179.49 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(E)-N-(2-phenylbutyl)-3-pyridin-4-ylprop-2-enamide
CID 46546878
2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
CID 77061171
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 90534392
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 107833894

Frequently Asked Questions

What is the IUPAC name of tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate?
The IUPAC name of tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate (CID 139062706) is tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate.
What is the SMILES notation for tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate?
The canonical SMILES for tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate is CC[C@@H](O)CNC(=O)/C=C/c1ccccc1.CC[C@@H](O)CNC(=O)/C=C/c1ccccc1.CC[C@@H](O)CNC(=O)/C=C/c1ccccc1.O.
What is the InChIKey of tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate?
The InChIKey is ZZCKYZFXHNSBHH-VDGGOFNLSA-N. The full InChI is InChI=1S/3C13H17NO2.H2O/c3*1-2-12(15)10-14-13(16)9-8-11-6-4-3-5-7-11;/h3*3-9,12,15H,2,10H2,1H3,(H,14,16);1H2/b3*9-8+;/t3*12-;/m111./s1.
What are the key properties of tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate?
tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate has a molecular weight of 675.87 g/mol, XLogP of 3.94, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate is sourced from PubChem (CID 139062706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).