(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid

C23H23NO4 — CID 157379960

IUPAC(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
SMILESO=C(/C=C/c1ccc(CN[C@@H](CC2=CCc3ccccc32)C(=O)O)cc1)CO
InChIInChI=1S/C23H23NO4/c25-15-20(26)12-9-16-5-7-17(8-6-16)14-24-22(23(27)28)13-19-11-10-18-3-1-2-4-21(18)19/h1-9,11-12,22,24-25H,10,13-15H2,(H,27,28)/b12-9+/t22-/m0/s1
InChIKeyWSIWLVQWZMDSAZ-FQTAANOTSA-N
MW377.44 g/mol
LogP2.83
Rot. Bonds9

About (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid

(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid (PubChem CID 157379960) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
PubChem CID157379960
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
SMILESO=C(/C=C/c1ccc(CN[C@@H](CC2=CCc3ccccc32)C(=O)O)cc1)CO
InChIInChI=1S/C23H23NO4/c25-15-20(26)12-9-16-5-7-17(8-6-16)14-24-22(23(27)28)13-19-11-10-18-3-1-2-4-21(18)19/h1-9,11-12,22,24-25H,10,13-15H2,(H,27,28)/b12-9+/t22-/m0/s1
InChIKeyWSIWLVQWZMDSAZ-FQTAANOTSA-N
XLogP2.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
CID 162200362
(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 157378008
(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid
CID 149301343
(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one
CID 147158854
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
CID 157362572
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide
CID 160782714
(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one
CID 162103398
2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate
CID 152921939
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one
CID 158711999
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate
CID 157471590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid (CID 157379960) is (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid is O=C(/C=C/c1ccc(CN[C@@H](CC2=CCc3ccccc32)C(=O)O)cc1)CO.
What is the InChIKey of (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid?
The InChIKey is WSIWLVQWZMDSAZ-FQTAANOTSA-N. The full InChI is InChI=1S/C23H23NO4/c25-15-20(26)12-9-16-5-7-17(8-6-16)14-24-22(23(27)28)13-19-11-10-18-3-1-2-4-21(18)19/h1-9,11-12,22,24-25H,10,13-15H2,(H,27,28)/b12-9+/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid?
(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid has a molecular weight of 377.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid is sourced from PubChem (CID 157379960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).