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

C21H30N2O4 — CID 46892116

IUPACcyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate
SMILESCC(C)[C@@](C)(NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C21H30N2O4/c1-15(2)21(3,20(25)27-18-6-4-5-7-18)22-14-17-10-8-16(9-11-17)12-13-19(24)23-26/h8-13,15,18,22,26H,4-7,14H2,1-3H3,(H,23,24)/b13-12+/t21-/m1/s1
InChIKeyHEGFXVZGGQPACJ-JNCYCUAHSA-N
MW374.48 g/mol
LogP3.20
Rot. Bonds8

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

cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate (PubChem CID 46892116) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate
PubChem CID46892116
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namecyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate
SMILESCC(C)[C@@](C)(NCc1ccc(/C=C/C(=O)NO)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C21H30N2O4/c1-15(2)21(3,20(25)27-18-6-4-5-7-18)22-14-17-10-8-16(9-11-17)12-13-19(24)23-26/h8-13,15,18,22,26H,4-7,14H2,1-3H3,(H,23,24)/b13-12+/t21-/m1/s1
InChIKeyHEGFXVZGGQPACJ-JNCYCUAHSA-N
XLogP3.20
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
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 (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate?
The IUPAC name of cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate (CID 46892116) is cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate.
What is the SMILES notation for cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate?
The canonical SMILES for cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate is CC(C)[C@@](C)(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]-2,3-dimethylbutanoate?
The InChIKey is HEGFXVZGGQPACJ-JNCYCUAHSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(2)21(3,20(25)27-18-6-4-5-7-18)22-14-17-10-8-16(9-11-17)12-13-19(24)23-26/h8-13,15,18,22,26H,4-7,14H2,1-3H3,(H,23,24)/b13-12+/t21-/m1/s1.
What are the key properties of cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate?
cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2,3-dimethylbutanoate has a molecular weight of 374.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]-2,3-dimethylbutanoate is sourced from PubChem (CID 46892116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).