sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate

C14H15N2NaO5 — CID 142735425

IUPACsodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate
SMILESCOc1ccc(C=CC(=O)NCC(=O)NCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H16N2O5.Na/c1-21-11-5-2-10(3-6-11)4-7-12(17)15-8-13(18)16-9-14(19)20;/h2-7H,8-9H2,1H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
InChIKeyJBBQAZPMRFEHNN-UHFFFAOYSA-M
MW314.27 g/mol
LogP-4.31
Rot. Bonds7

About sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate

sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate (PubChem CID 142735425) has the molecular formula C14H15N2NaO5 and a molecular weight of 314.27 g/mol. Its IUPAC name is sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate
PubChem CID142735425
Molecular FormulaC14H15N2NaO5
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Namesodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate
SMILESCOc1ccc(C=CC(=O)NCC(=O)NCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H16N2O5.Na/c1-21-11-5-2-10(3-6-11)4-7-12(17)15-8-13(18)16-9-14(19)20;/h2-7H,8-9H2,1H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
InChIKeyJBBQAZPMRFEHNN-UHFFFAOYSA-M
XLogP-4.31
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 5-4.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate with MolForge

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Related Compounds

2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate
CID 7381134
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55350882
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(Z)-N-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136714331
(E)-N-[2-[(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 7373376
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate?
The IUPAC name of sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate (CID 142735425) is sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate.
What is the SMILES notation for sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate?
The canonical SMILES for sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate is COc1ccc(C=CC(=O)NCC(=O)NCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate?
The InChIKey is JBBQAZPMRFEHNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O5.Na/c1-21-11-5-2-10(3-6-11)4-7-12(17)15-8-13(18)16-9-14(19)20;/h2-7H,8-9H2,1H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate?
sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate has a molecular weight of 314.27 g/mol, XLogP of -4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate is sourced from PubChem (CID 142735425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).