(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid

C14H15NO4 — CID 127027001

IUPAC(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO4/c16-13(17)9-8-12(14(18)19)15-10-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2,(H,16,17)(H,18,19)/b7-4+,15-10+/t12-/m0/s1
InChIKeyXSWMQMJUTHVILQ-WKOLWKSSSA-N
MW261.28 g/mol
LogP2.09
Rot. Bonds7

About (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid

(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid (PubChem CID 127027001) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid
PubChem CID127027001
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO4/c16-13(17)9-8-12(14(18)19)15-10-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2,(H,16,17)(H,18,19)/b7-4+,15-10+/t12-/m0/s1
InChIKeyXSWMQMJUTHVILQ-WKOLWKSSSA-N
XLogP2.09
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.09
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

dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioate
CID 127037044
potassium (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoate
CID 127037155
2-[(3-Boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 177655399
2-[(4-Boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 177657778
2-[[2-(1,3-Dicarboxypropylimino)-1,2-diphenylethylidene]amino]pentanedioic acid
CID 395215
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid
CID 175569135
2-(Benzylideneamino)-3-methylbutanoic acid
CID 12060747
N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide
CID 134884206
N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide
CID 134924968
(2S)-2-[(4-boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 164671674
2-[[(E)-3-phenylprop-2-enylidene]amino]propanoic acid
CID 101963489
(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioic acid
CID 127027003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid (CID 127027001) is (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid is O=C(O)CC[C@H](/N=C/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid?
The InChIKey is XSWMQMJUTHVILQ-WKOLWKSSSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13(17)9-8-12(14(18)19)15-10-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2,(H,16,17)(H,18,19)/b7-4+,15-10+/t12-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid?
(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioic acid has a molecular weight of 261.28 g/mol, XLogP of 2.09, 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-phenylprop-2-enylidene]amino]pentanedioic acid is sourced from PubChem (CID 127027001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).