(E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid

C20H23NO4 — CID 67845317

IUPAC(E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid
SMILESCOC1(/C(N)=C(/Cc2ccc3ccccc3c2)C(=O)O)CCOCC1
InChIInChI=1S/C20H23NO4/c1-24-20(8-10-25-11-9-20)18(21)17(19(22)23)13-14-6-7-15-4-2-3-5-16(15)12-14/h2-7,12H,8-11,13,21H2,1H3,(H,22,23)/b18-17+
InChIKeyNQMLSHQZNLRWQC-ISLYRVAYSA-N
MW341.41 g/mol
LogP2.88
Rot. Bonds5

About (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid

(E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid (PubChem CID 67845317) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid
PubChem CID67845317
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid
SMILESCOC1(/C(N)=C(/Cc2ccc3ccccc3c2)C(=O)O)CCOCC1
InChIInChI=1S/C20H23NO4/c1-24-20(8-10-25-11-9-20)18(21)17(19(22)23)13-14-6-7-15-4-2-3-5-16(15)12-14/h2-7,12H,8-11,13,21H2,1H3,(H,22,23)/b18-17+
InChIKeyNQMLSHQZNLRWQC-ISLYRVAYSA-N
XLogP2.88
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid (CID 67845317) is (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid is COC1(/C(N)=C(/Cc2ccc3ccccc3c2)C(=O)O)CCOCC1.
What is the InChIKey of (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is NQMLSHQZNLRWQC-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-24-20(8-10-25-11-9-20)18(21)17(19(22)23)13-14-6-7-15-4-2-3-5-16(15)12-14/h2-7,12H,8-11,13,21H2,1H3,(H,22,23)/b18-17+.
What are the key properties of (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid?
(E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(4-methoxyoxan-4-yl)-2-(naphthalen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 67845317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).