(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid

C14H16ClNO2 — CID 127027318

IUPAC(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H16ClNO2/c1-10(2)13(14(17)18)16-9-3-4-11-5-7-12(15)8-6-11/h3-10,13H,1-2H3,(H,17,18)/b4-3+,16-9+/t13-/m0/s1
InChIKeyOCRRIRFUUYIWHD-UGAMVUFGSA-N
MW265.74 g/mol
LogP3.53
Rot. Bonds5

About (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid

(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid (PubChem CID 127027318) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid
PubChem CID127027318
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H16ClNO2/c1-10(2)13(14(17)18)16-9-3-4-11-5-7-12(15)8-6-11/h3-10,13H,1-2H3,(H,17,18)/b4-3+,16-9+/t13-/m0/s1
InChIKeyOCRRIRFUUYIWHD-UGAMVUFGSA-N
XLogP3.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.53
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)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid (CID 127027318) is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid is CC(C)[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid?
The InChIKey is OCRRIRFUUYIWHD-UGAMVUFGSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-10(2)13(14(17)18)16-9-3-4-11-5-7-12(15)8-6-11/h3-10,13H,1-2H3,(H,17,18)/b4-3+,16-9+/t13-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid?
(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid has a molecular weight of 265.74 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid is sourced from PubChem (CID 127027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).