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

C21H30N2O4 — CID 25059996

IUPACcyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C21H30N2O4/c1-15(2)13-19(21(25)27-18-5-3-4-6-18)22-14-17-9-7-16(8-10-17)11-12-20(24)23-26/h7-12,15,18-19,22,26H,3-6,13-14H2,1-2H3,(H,23,24)/b12-11+/t19-/m0/s1
InChIKeyTUFYKLQHNQCTNB-CVTTXWKISA-N
MW374.48 g/mol
LogP3.20
Rot. Bonds9

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

cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate (PubChem CID 25059996) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate
PubChem CID25059996
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namecyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C21H30N2O4/c1-15(2)13-19(21(25)27-18-5-3-4-6-18)22-14-17-9-7-16(8-10-17)11-12-20(24)23-26/h7-12,15,18-19,22,26H,3-6,13-14H2,1-2H3,(H,23,24)/b12-11+/t19-/m0/s1
InChIKeyTUFYKLQHNQCTNB-CVTTXWKISA-N
XLogP3.20
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.20
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]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate (CID 25059996) is cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate is CC(C)C[C@H](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]-4-methylpentanoate?
The InChIKey is TUFYKLQHNQCTNB-CVTTXWKISA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(2)13-19(21(25)27-18-5-3-4-6-18)22-14-17-9-7-16(8-10-17)11-12-20(24)23-26/h7-12,15,18-19,22,26H,3-6,13-14H2,1-2H3,(H,23,24)/b12-11+/t19-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate?
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-4-methylpentanoate has a molecular weight of 374.48 g/mol, XLogP of 3.20, 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]-4-methylpentanoate is sourced from PubChem (CID 25059996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).