2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid

C20H21N3O4 — CID 20834552

IUPAC2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C20H21N3O4/c1-23(2)16-10-8-14(9-11-16)12-17(20(27)21-13-18(24)25)22-19(26)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/b17-12-
InChIKeyXOCOOJZYVKKURB-ATVHPVEESA-N
MW367.41 g/mol
LogP1.72
Rot. Bonds7

About 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid (PubChem CID 20834552) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid
PubChem CID20834552
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C20H21N3O4/c1-23(2)16-10-8-14(9-11-16)12-17(20(27)21-13-18(24)25)22-19(26)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/b17-12-
InChIKeyXOCOOJZYVKKURB-ATVHPVEESA-N
XLogP1.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid (CID 20834552) is 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid?
The InChIKey is XOCOOJZYVKKURB-ATVHPVEESA-N. The full InChI is InChI=1S/C20H21N3O4/c1-23(2)16-10-8-14(9-11-16)12-17(20(27)21-13-18(24)25)22-19(26)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/b17-12-.
What are the key properties of 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid has a molecular weight of 367.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 20834552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).