tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate

C17H31N3O5 — CID 54208406

IUPACtert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-11(2)8-12(9-14(21)19-24)15(22)13-10-18-6-7-20(13)16(23)25-17(3,4)5/h11-13,18,24H,6-10H2,1-5H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyPUEIQLLXWYYJEQ-OLZOCXBDSA-N
MW357.45 g/mol
LogP1.32
Rot. Bonds6

About tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate

tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate (PubChem CID 54208406) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate
PubChem CID54208406
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Nametert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-11(2)8-12(9-14(21)19-24)15(22)13-10-18-6-7-20(13)16(23)25-17(3,4)5/h11-13,18,24H,6-10H2,1-5H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyPUEIQLLXWYYJEQ-OLZOCXBDSA-N
XLogP1.32
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

10-Hydroxycarbamoyl-9-isobutyl-6-methylcarbamoyl-8-oxo-1,7diaza-cyclotridecane-1-carboxylic acid tert-butyl ester
CID 10983560
(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]dodecanoyl]piperazine-1-carboxylic acid
CID 22874357
(2R)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]piperazine-1-carboxylic acid
CID 22874374
tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]octanoyl]piperazine-1-carboxylate
CID 53667583
(2S)-N,N-diethyl-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]piperazine-1-carboxamide
CID 53670941
(2S)-N-ethyl-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]piperazine-1-carboxamide
CID 53679050
(2S)-N-ethyl-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]decanoyl]piperazine-1-carboxamide
CID 53688243
(2S)-N,N-diethyl-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]decanoyl]piperazine-1-carboxamide
CID 53711312
(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]decanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 53712246
(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]nonanoyl]-N-methylpiperazine-1-carboxamide
CID 53721762
(2R)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 53802876
(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 53802877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate (CID 54208406) is tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate is CC(C)C[C@H](CC(=O)NO)C(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate?
The InChIKey is PUEIQLLXWYYJEQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-11(2)8-12(9-14(21)19-24)15(22)13-10-18-6-7-20(13)16(23)25-17(3,4)5/h11-13,18,24H,6-10H2,1-5H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 54208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).