tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate

C19H29N3O4 — CID 25060259

IUPACtert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1ccc(/C=C/C(=O)NO)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O4/c1-13(2)10-16(18(24)26-19(3,4)5)21-12-15-8-6-14(11-20-15)7-9-17(23)22-25/h6-9,11,13,16,21,25H,10,12H2,1-5H3,(H,22,23)/b9-7+/t16-/m0/s1
InChIKeyCOCOCDFQCVLXJO-DYLHUKMJSA-N
MW363.46 g/mol
LogP2.45
Rot. Bonds8

About tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate

tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate (PubChem CID 25060259) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate
PubChem CID25060259
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1ccc(/C=C/C(=O)NO)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O4/c1-13(2)10-16(18(24)26-19(3,4)5)21-12-15-8-6-14(11-20-15)7-9-17(23)22-25/h6-9,11,13,16,21,25H,10,12H2,1-5H3,(H,22,23)/b9-7+/t16-/m0/s1
InChIKeyCOCOCDFQCVLXJO-DYLHUKMJSA-N
XLogP2.45
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate (CID 25060259) is tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate is CC(C)C[C@H](NCc1ccc(/C=C/C(=O)NO)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate?
The InChIKey is COCOCDFQCVLXJO-DYLHUKMJSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-13(2)10-16(18(24)26-19(3,4)5)21-12-15-8-6-14(11-20-15)7-9-17(23)22-25/h6-9,11,13,16,21,25H,10,12H2,1-5H3,(H,22,23)/b9-7+/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate?
tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate has a molecular weight of 363.46 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 25060259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).