(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid

C24H20N2O4 — CID 59869152

IUPAC(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)cc1)C(=O)O
InChIInChI=1S/C24H20N2O4/c25-21(24(28)29)14-16-7-11-18(12-8-16)30-17-9-5-15(6-10-17)13-20-19-3-1-2-4-22(19)26-23(20)27/h1-13,21H,14,25H2,(H,26,27)(H,28,29)/b20-13+/t21-/m0/s1
InChIKeyVADOCBKEWZWAMO-OABJIQBASA-N
MW400.43 g/mol
LogP3.93
Rot. Bonds6

About (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid

(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid (PubChem CID 59869152) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
PubChem CID59869152
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)cc1)C(=O)O
InChIInChI=1S/C24H20N2O4/c25-21(24(28)29)14-16-7-11-18(12-8-16)30-17-9-5-15(6-10-17)13-20-19-3-1-2-4-22(19)26-23(20)27/h1-13,21H,14,25H2,(H,26,27)(H,28,29)/b20-13+/t21-/m0/s1
InChIKeyVADOCBKEWZWAMO-OABJIQBASA-N
XLogP3.93
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 69237217
2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid
CID 69228500
methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 25217533
methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 91368033
2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 142691235
methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 89220550
methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 89220545
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one
CID 59660716
2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10453469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid (CID 59869152) is (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid is N[C@@H](Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is VADOCBKEWZWAMO-OABJIQBASA-N. The full InChI is InChI=1S/C24H20N2O4/c25-21(24(28)29)14-16-7-11-18(12-8-16)30-17-9-5-15(6-10-17)13-20-19-3-1-2-4-22(19)26-23(20)27/h1-13,21H,14,25H2,(H,26,27)(H,28,29)/b20-13+/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 400.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 59869152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).