(2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid

C15H19NO2 — CID 127027313

IUPAC(2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid
SMILESCC(C)C[C@H](/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H,17,18)/b9-6+,16-10+/t14-/m0/s1
InChIKeyQTUHANYEFGCERN-GIHFEZSSSA-N
MW245.32 g/mol
LogP3.27
Rot. Bonds6

About (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid

(2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid (PubChem CID 127027313) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid
PubChem CID127027313
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid
SMILESCC(C)C[C@H](/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H,17,18)/b9-6+,16-10+/t14-/m0/s1
InChIKeyQTUHANYEFGCERN-GIHFEZSSSA-N
XLogP3.27
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid (CID 127027313) is (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid is CC(C)C[C@H](/N=C/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid?
The InChIKey is QTUHANYEFGCERN-GIHFEZSSSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H,17,18)/b9-6+,16-10+/t14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid?
(2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid is sourced from PubChem (CID 127027313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).