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

C13H12ClNO4 — CID 127027310

IUPAC(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid
SMILESO=C(O)C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H12ClNO4/c14-10-5-3-9(4-6-10)2-1-7-15-11(13(18)19)8-12(16)17/h1-7,11H,8H2,(H,16,17)(H,18,19)/b2-1+,15-7+/t11-/m0/s1
InChIKeyITTZHCLLIHXZMN-NDYXRPQWSA-N
MW281.69 g/mol
LogP2.35
Rot. Bonds6

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

(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid (PubChem CID 127027310) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid
PubChem CID127027310
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid
SMILESO=C(O)C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H12ClNO4/c14-10-5-3-9(4-6-10)2-1-7-15-11(13(18)19)8-12(16)17/h1-7,11H,8H2,(H,16,17)(H,18,19)/b2-1+,15-7+/t11-/m0/s1
InChIKeyITTZHCLLIHXZMN-NDYXRPQWSA-N
XLogP2.35
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoate
CID 127035155
dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate
CID 127036178
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate
CID 127036237
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate
CID 127036368
potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]acetate
CID 127037047
Methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate
CID 14104544
ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate
CID 135055645
(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid
CID 127027003
2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]acetic acid
CID 127027005
(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid
CID 127027006
2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid
CID 127027312
(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoic acid
CID 127027315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid (CID 127027310) is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid is O=C(O)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]butanedioic acid?
The InChIKey is ITTZHCLLIHXZMN-NDYXRPQWSA-N. The full InChI is InChI=1S/C13H12ClNO4/c14-10-5-3-9(4-6-10)2-1-7-15-11(13(18)19)8-12(16)17/h1-7,11H,8H2,(H,16,17)(H,18,19)/b2-1+,15-7+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid?
(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid has a molecular weight of 281.69 g/mol, XLogP of 2.35, 6 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]butanedioic acid is sourced from PubChem (CID 127027310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).