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

C22H32N2O4 — CID 46891979

IUPACcyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate
SMILESCC(C)C[C@](C)(NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C22H32N2O4/c1-16(2)14-22(3,21(26)28-19-6-4-5-7-19)23-15-18-10-8-17(9-11-18)12-13-20(25)24-27/h8-13,16,19,23,27H,4-7,14-15H2,1-3H3,(H,24,25)/b13-12+/t22-/m0/s1
InChIKeyFATPDRBNZFXZJL-GNNUASRNSA-N
MW388.51 g/mol
LogP3.59
Rot. Bonds9

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

cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate (PubChem CID 46891979) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate
PubChem CID46891979
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namecyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate
SMILESCC(C)C[C@](C)(NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C22H32N2O4/c1-16(2)14-22(3,21(26)28-19-6-4-5-7-19)23-15-18-10-8-17(9-11-18)12-13-20(25)24-27/h8-13,16,19,23,27H,4-7,14-15H2,1-3H3,(H,24,25)/b13-12+/t22-/m0/s1
InChIKeyFATPDRBNZFXZJL-GNNUASRNSA-N
XLogP3.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate?
The IUPAC name of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate (CID 46891979) is cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate is CC(C)C[C@](C)(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]-2,4-dimethylpentanoate?
The InChIKey is FATPDRBNZFXZJL-GNNUASRNSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-16(2)14-22(3,21(26)28-19-6-4-5-7-19)23-15-18-10-8-17(9-11-18)12-13-20(25)24-27/h8-13,16,19,23,27H,4-7,14-15H2,1-3H3,(H,24,25)/b13-12+/t22-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate?
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,4-dimethylpentanoate has a molecular weight of 388.51 g/mol, XLogP of 3.59, 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]-2,4-dimethylpentanoate is sourced from PubChem (CID 46891979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).