3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid

C21H24N2O5 — CID 167457301

IUPAC3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid
SMILESCC(C)c1c(O)cc(/C=C/c2ccccc2)cc1OC(=O)NC(CN)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-13(2)19-17(24)10-15(9-8-14-6-4-3-5-7-14)11-18(19)28-21(27)23-16(12-22)20(25)26/h3-11,13,16,24H,12,22H2,1-2H3,(H,23,27)(H,25,26)/b9-8+
InChIKeyZHWPCQDNQDWCGH-CMDGGOBGSA-N
MW384.43 g/mol
LogP3.19
Rot. Bonds7

About 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid

3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid (PubChem CID 167457301) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid
PubChem CID167457301
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid
SMILESCC(C)c1c(O)cc(/C=C/c2ccccc2)cc1OC(=O)NC(CN)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-13(2)19-17(24)10-15(9-8-14-6-4-3-5-7-14)11-18(19)28-21(27)23-16(12-22)20(25)26/h3-11,13,16,24H,12,22H2,1-2H3,(H,23,27)(H,25,26)/b9-8+
InChIKeyZHWPCQDNQDWCGH-CMDGGOBGSA-N
XLogP3.19
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid with MolForge

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Related Compounds

[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate
CID 171323387
ethane;5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol
CID 176681357
3-diaminophosphoryloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol
CID 167457279
3-hydroxysulfanyloxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenol
CID 167457311
5-[5-[(E)-2-[4-[2-[2-(carboxymethylcarbamoyloxy)-6-hydroxy-4-[(E)-2-phenylethenyl]phenyl]propyl]phenyl]ethenyl]-3-hydroxy-2-propan-2-ylphenoxy]-5-oxopentanoic acid
CID 167457274
5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol
CID 71488581
(2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid
CID 78324847
2-(3-methylbut-1-enyl)-5-(2-phenylethenyl)benzene-1,3-diol
CID 74402961
2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid
CID 10787345
2-propan-2-yl-5-(2-pyridin-2-ylethenyl)benzene-1,3-diol;hydrochloride
CID 68799721
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2S)-3-amino-N-hydroxy-2-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]propanamide
CID 59697173

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid?
The IUPAC name of 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid (CID 167457301) is 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid.
What is the SMILES notation for 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid?
The canonical SMILES for 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid is CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1OC(=O)NC(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid?
The InChIKey is ZHWPCQDNQDWCGH-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13(2)19-17(24)10-15(9-8-14-6-4-3-5-7-14)11-18(19)28-21(27)23-16(12-22)20(25)26/h3-11,13,16,24H,12,22H2,1-2H3,(H,23,27)(H,25,26)/b9-8+.
What are the key properties of 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid?
3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[3-hydroxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 167457301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).