(4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid

C21H23NO4 — CID 67611108

IUPAC(4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid
SMILESNC(C/C(=C/CCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H23NO4/c22-19(21(25)26)14-17(20(23)24)12-7-13-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-12,18-19H,7,13-14,22H2,(H,23,24)(H,25,26)/b17-12-
InChIKeyOQHKCNWWRJOZCR-ATVHPVEESA-N
MW353.42 g/mol
LogP3.41
Rot. Bonds9

About (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid

(4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid (PubChem CID 67611108) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid.

Molecular Properties

Compound Name(4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid
PubChem CID67611108
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid
SMILESNC(C/C(=C/CCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H23NO4/c22-19(21(25)26)14-17(20(23)24)12-7-13-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-12,18-19H,7,13-14,22H2,(H,23,24)(H,25,26)/b17-12-
InChIKeyOQHKCNWWRJOZCR-ATVHPVEESA-N
XLogP3.41
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid
CID 19606598
2-amino-4-pentylidenepentanedioic acid
CID 54315107
(2S,4S)-2-amino-4-(5,5-diphenylpentyl)pentanedioic acid
CID 10339084
(4Z)-2-amino-4-ethylidenepentanedioic acid
CID 57449464
2-amino-4-ethylidenepentanedioic acid
CID 73192539
2-amino-4-hydroxy-4-phenylbutanoic acid
CID 11997564
2-amino-4-hydroxy-4-phenylbutanoic acid;hydrochloride
CID 71757982
2-amino-4-phenylpentanoic acid;hydrochloride
CID 70445326
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol
CID 70268415
2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
CID 67359772
2-amino-7-phenylheptanoic acid
CID 85132413

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid?
The IUPAC name of (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid (CID 67611108) is (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid.
What is the SMILES notation for (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid?
The canonical SMILES for (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid is NC(C/C(=C/CCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid?
The InChIKey is OQHKCNWWRJOZCR-ATVHPVEESA-N. The full InChI is InChI=1S/C21H23NO4/c22-19(21(25)26)14-17(20(23)24)12-7-13-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-12,18-19H,7,13-14,22H2,(H,23,24)(H,25,26)/b17-12-.
What are the key properties of (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid?
(4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid has a molecular weight of 353.42 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid is sourced from PubChem (CID 67611108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).