cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate

C25H30N2O4 — CID 46892115

IUPACcyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate
SMILESC[C@@](Cc1ccccc1)(NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C25H30N2O4/c1-25(17-20-7-3-2-4-8-20,24(29)31-22-9-5-6-10-22)26-18-21-13-11-19(12-14-21)15-16-23(28)27-30/h2-4,7-8,11-16,22,26,30H,5-6,9-10,17-18H2,1H3,(H,27,28)/b16-15+/t25-/m0/s1
InChIKeyFTRSZRYQNPOYTA-DACFSCGWSA-N
MW422.53 g/mol
LogP3.78
Rot. Bonds9

About cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate

cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate (PubChem CID 46892115) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate
PubChem CID46892115
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namecyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate
SMILESC[C@@](Cc1ccccc1)(NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C25H30N2O4/c1-25(17-20-7-3-2-4-8-20,24(29)31-22-9-5-6-10-22)26-18-21-13-11-19(12-14-21)15-16-23(28)27-30/h2-4,7-8,11-16,22,26,30H,5-6,9-10,17-18H2,1H3,(H,27,28)/b16-15+/t25-/m0/s1
InChIKeyFTRSZRYQNPOYTA-DACFSCGWSA-N
XLogP3.78
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.78
H-Bond Donors ≤ 53
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

cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
CID 46891976
cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87239840
(2R)-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239812
(2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 173039845
(2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid
CID 87239892
cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 159925279
N-hydroxy-3-[4-[1-(2-phenylacetyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 76728695
cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate
CID 67955681
N-hydroxy-3-[4-[(2-phenoxyethylamino)methyl]phenyl]prop-2-enamide
CID 85390507
cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 126698968
methyl 2-(benzylamino)-2-cyclohexylpropanoate
CID 63320778
(E)-N-cyclopentyloxy-3-(4-ethylphenyl)prop-2-enamide
CID 83202117

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate?
The IUPAC name of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate (CID 46892115) is cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate is C[C@@](Cc1ccccc1)(NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate?
The InChIKey is FTRSZRYQNPOYTA-DACFSCGWSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(17-20-7-3-2-4-8-20,24(29)31-22-9-5-6-10-22)26-18-21-13-11-19(12-14-21)15-16-23(28)27-30/h2-4,7-8,11-16,22,26,30H,5-6,9-10,17-18H2,1H3,(H,27,28)/b16-15+/t25-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate?
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate has a molecular weight of 422.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 46892115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).