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

C14H14ClNO4 — CID 127027003

IUPAC(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H14ClNO4/c15-11-5-3-10(4-6-11)2-1-9-16-12(14(19)20)7-8-13(17)18/h1-6,9,12H,7-8H2,(H,17,18)(H,19,20)/b2-1+,16-9+/t12-/m0/s1
InChIKeyKRMJMHVUETYCLT-DHNHATSPSA-N
MW295.72 g/mol
LogP2.74
Rot. Bonds7

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

(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid (PubChem CID 127027003) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid
PubChem CID127027003
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H14ClNO4/c15-11-5-3-10(4-6-11)2-1-9-16-12(14(19)20)7-8-13(17)18/h1-6,9,12H,7-8H2,(H,17,18)(H,19,20)/b2-1+,16-9+/t12-/m0/s1
InChIKeyKRMJMHVUETYCLT-DHNHATSPSA-N
XLogP2.74
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]pentanedioic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid (CID 127027003) is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid is O=C(O)CC[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]pentanedioic acid?
The InChIKey is KRMJMHVUETYCLT-DHNHATSPSA-N. The full InChI is InChI=1S/C14H14ClNO4/c15-11-5-3-10(4-6-11)2-1-9-16-12(14(19)20)7-8-13(17)18/h1-6,9,12H,7-8H2,(H,17,18)(H,19,20)/b2-1+,16-9+/t12-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid?
(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid has a molecular weight of 295.72 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid is sourced from PubChem (CID 127027003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).