cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C22H32N2O5 — CID 87239840

IUPACcyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@@H](NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)28-15-19(21(26)29-18-6-4-5-7-18)23-14-17-10-8-16(9-11-17)12-13-20(25)24-27/h8-13,18-19,23,27H,4-7,14-15H2,1-3H3,(H,24,25)/b13-12+/t19-/m1/s1
InChIKeyNSFOWBNWEPABJN-JXOMPUQVSA-N
MW404.51 g/mol
LogP2.96
Rot. Bonds9

About cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 87239840) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID87239840
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namecyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@@H](NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)28-15-19(21(26)29-18-6-4-5-7-18)23-14-17-10-8-16(9-11-17)12-13-20(25)24-27/h8-13,18-19,23,27H,4-7,14-15H2,1-3H3,(H,24,25)/b13-12+/t19-/m1/s1
InChIKeyNSFOWBNWEPABJN-JXOMPUQVSA-N
XLogP2.96
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (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
(3-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123605470
cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 159037535
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate
CID 87530080
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate
CID 46892115
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
CID 46891976
cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 126698968
(2-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123216575
cyclopentyl 4-methyl-2-[(4-methylphenyl)methylamino]pentanoate
CID 90908653
(E)-N-cyclopentyloxy-3-(4-ethylphenyl)prop-2-enamide
CID 83202117
cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate
CID 158123320
cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 91577214

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 87239840) is cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OC[C@@H](NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is NSFOWBNWEPABJN-JXOMPUQVSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-22(2,3)28-15-19(21(26)29-18-6-4-5-7-18)23-14-17-10-8-16(9-11-17)12-13-20(25)24-27/h8-13,18-19,23,27H,4-7,14-15H2,1-3H3,(H,24,25)/b13-12+/t19-/m1/s1.
What are the key properties of cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 404.51 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 87239840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).