cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate

C21H28N2O5 — CID 87530080

IUPACcyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C21H28N2O5/c1-14(2)13-18(21(26)28-17-5-3-4-6-17)22-20(25)16-10-7-15(8-11-16)9-12-19(24)23-27/h7-12,14,17-18,27H,3-6,13H2,1-2H3,(H,22,25)(H,23,24)/b12-9+/t18-/m0/s1
InChIKeyXZYMKGCAGIXFIF-PEKVBPLLSA-N
MW388.46 g/mol
LogP2.84
Rot. Bonds8

About cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate

cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate (PubChem CID 87530080) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate
PubChem CID87530080
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namecyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C21H28N2O5/c1-14(2)13-18(21(26)28-17-5-3-4-6-17)22-20(25)16-10-7-15(8-11-16)9-12-19(24)23-27/h7-12,14,17-18,27H,3-6,13H2,1-2H3,(H,22,25)(H,23,24)/b12-9+/t18-/m0/s1
InChIKeyXZYMKGCAGIXFIF-PEKVBPLLSA-N
XLogP2.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.84
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 (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87239840
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
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
cyclohexyl 4-methyl-2-(methylamino)pentanoate
CID 143660468
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
cyclopentyl 4-methyl-2-[(4-methylphenyl)methylamino]pentanoate
CID 90908653
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
CID 46891976
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 126698968
N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863811

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate (CID 87530080) is cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1ccc(/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]benzoyl]amino]-4-methylpentanoate?
The InChIKey is XZYMKGCAGIXFIF-PEKVBPLLSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-14(2)13-18(21(26)28-17-5-3-4-6-17)22-20(25)16-10-7-15(8-11-16)9-12-19(24)23-27/h7-12,14,17-18,27H,3-6,13H2,1-2H3,(H,22,25)(H,23,24)/b12-9+/t18-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate?
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate has a molecular weight of 388.46 g/mol, XLogP of 2.84, 8 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]benzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 87530080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).