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

C15H18ClNO2 — CID 127027315

IUPAC(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H18ClNO2/c1-11(2)10-14(15(18)19)17-9-3-4-12-5-7-13(16)8-6-12/h3-9,11,14H,10H2,1-2H3,(H,18,19)/b4-3+,17-9+/t14-/m0/s1
InChIKeyPGGMNQZKEFSFLG-NFIWONJVSA-N
MW279.77 g/mol
LogP3.92
Rot. Bonds6

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

(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid (PubChem CID 127027315) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid
PubChem CID127027315
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H18ClNO2/c1-11(2)10-14(15(18)19)17-9-3-4-12-5-7-13(16)8-6-12/h3-9,11,14H,10H2,1-2H3,(H,18,19)/b4-3+,17-9+/t14-/m0/s1
InChIKeyPGGMNQZKEFSFLG-NFIWONJVSA-N
XLogP3.92
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.92
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]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid (CID 127027315) is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid is CC(C)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]-4-methylpentanoic acid?
The InChIKey is PGGMNQZKEFSFLG-NFIWONJVSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-11(2)10-14(15(18)19)17-9-3-4-12-5-7-13(16)8-6-12/h3-9,11,14H,10H2,1-2H3,(H,18,19)/b4-3+,17-9+/t14-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid?
(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid has a molecular weight of 279.77 g/mol, XLogP of 3.92, 6 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]-4-methylpentanoic acid is sourced from PubChem (CID 127027315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).