(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

C21H21N3O4 — CID 144624243

IUPAC(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILES[H]/N=C/c1ccc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)cc1NC
InChIInChI=1S/C21H21N3O4/c1-23-20-10-14(2-3-16(20)12-22)13-27-17-6-4-15(5-7-17)18(11-21(25)26)19-8-9-28-24-19/h2-10,12,18,22-23H,11,13H2,1H3,(H,25,26)/b22-12+/t18-/m0/s1
InChIKeyVNYRQLLCQZMSPW-YPKZHZFPSA-N
MW379.42 g/mol
LogP3.90
Rot. Bonds9

About (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 144624243) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
PubChem CID144624243
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILES[H]/N=C/c1ccc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)cc1NC
InChIInChI=1S/C21H21N3O4/c1-23-20-10-14(2-3-16(20)12-22)13-27-17-6-4-15(5-7-17)18(11-21(25)26)19-8-9-28-24-19/h2-10,12,18,22-23H,11,13H2,1H3,(H,25,26)/b22-12+/t18-/m0/s1
InChIKeyVNYRQLLCQZMSPW-YPKZHZFPSA-N
XLogP3.90
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (CID 144624243) is (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is [H]/N=C/c1ccc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)cc1NC.
What is the InChIKey of (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The InChIKey is VNYRQLLCQZMSPW-YPKZHZFPSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-23-20-10-14(2-3-16(20)12-22)13-27-17-6-4-15(5-7-17)18(11-21(25)26)19-8-9-28-24-19/h2-10,12,18,22-23H,11,13H2,1H3,(H,25,26)/b22-12+/t18-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 144624243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).