2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide

C20H23N3O4 — CID 140680365

IUPAC2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
SMILESCC(C)(N)[C@@H](C(=O)NO)c1cc(C#CC#C[C@@H]2C[C@H]2CO)ccc1C(N)=O
InChIInChI=1S/C20H23N3O4/c1-20(2,22)17(19(26)23-27)16-9-12(7-8-15(16)18(21)25)5-3-4-6-13-10-14(13)11-24/h7-9,13-14,17,24,27H,10-11,22H2,1-2H3,(H2,21,25)(H,23,26)/t13-,14+,17-/m1/s1
InChIKeyKJEBFXWYCXMPTB-JKIFEVAISA-N
MW369.42 g/mol
LogP0.10
Rot. Bonds5

About 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide

2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide (PubChem CID 140680365) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide.

Molecular Properties

Compound Name2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
PubChem CID140680365
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
SMILESCC(C)(N)[C@@H](C(=O)NO)c1cc(C#CC#C[C@@H]2C[C@H]2CO)ccc1C(N)=O
InChIInChI=1S/C20H23N3O4/c1-20(2,22)17(19(26)23-27)16-9-12(7-8-15(16)18(21)25)5-3-4-6-13-10-14(13)11-24/h7-9,13-14,17,24,27H,10-11,22H2,1-2H3,(H2,21,25)(H,23,26)/t13-,14+,17-/m1/s1
InChIKeyKJEBFXWYCXMPTB-JKIFEVAISA-N
XLogP0.10
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide?
The IUPAC name of 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide (CID 140680365) is 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide.
What is the SMILES notation for 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide?
The canonical SMILES for 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide is CC(C)(N)[C@@H](C(=O)NO)c1cc(C#CC#C[C@@H]2C[C@H]2CO)ccc1C(N)=O.
What is the InChIKey of 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide?
The InChIKey is KJEBFXWYCXMPTB-JKIFEVAISA-N. The full InChI is InChI=1S/C20H23N3O4/c1-20(2,22)17(19(26)23-27)16-9-12(7-8-15(16)18(21)25)5-3-4-6-13-10-14(13)11-24/h7-9,13-14,17,24,27H,10-11,22H2,1-2H3,(H2,21,25)(H,23,26)/t13-,14+,17-/m1/s1.
What are the key properties of 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide?
2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide has a molecular weight of 369.42 g/mol, XLogP of 0.10, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 140680365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).