2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid

C21H22N2O5 — CID 76838437

IUPAC2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(C=Cc1ccc2c(c1)CCC2NC(Cc1ccc(O)cc1)C(=O)O)NO
InChIInChI=1S/C21H22N2O5/c24-16-6-1-14(2-7-16)12-19(21(26)27)22-18-9-5-15-11-13(3-8-17(15)18)4-10-20(25)23-28/h1-4,6-8,10-11,18-19,22,24,28H,5,9,12H2,(H,23,25)(H,26,27)
InChIKeyFODFFHZLCUFDCT-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.18
Rot. Bonds7

About 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 76838437) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID76838437
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(C=Cc1ccc2c(c1)CCC2NC(Cc1ccc(O)cc1)C(=O)O)NO
InChIInChI=1S/C21H22N2O5/c24-16-6-1-14(2-7-16)12-19(21(26)27)22-18-9-5-15-11-13(3-8-17(15)18)4-10-20(25)23-28/h1-4,6-8,10-11,18-19,22,24,28H,5,9,12H2,(H,23,25)(H,26,27)
InChIKeyFODFFHZLCUFDCT-UHFFFAOYSA-N
XLogP2.18
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[(1R)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 91259387
2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 58614559
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 91271906
(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614285
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide
CID 90862319
(E)-N-hydroxy-3-[1-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614321
(E)-3-[1-(furan-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613666
N-[2-(dimethylamino)ethyl]-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide
CID 76838592
(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181143
3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838855
(E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614389
2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 76838437) is 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(C=Cc1ccc2c(c1)CCC2NC(Cc1ccc(O)cc1)C(=O)O)NO.
What is the InChIKey of 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is FODFFHZLCUFDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-16-6-1-14(2-7-16)12-19(21(26)27)22-18-9-5-15-11-13(3-8-17(15)18)4-10-20(25)23-28/h1-4,6-8,10-11,18-19,22,24,28H,5,9,12H2,(H,23,25)(H,26,27).
What are the key properties of 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.18, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 76838437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).