4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C18H23N3O4 — CID 59324043

IUPAC4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)NC2CC2)cc1
InChIInChI=1S/C18H23N3O4/c1-3-4-11-25-15-9-5-13(6-10-15)17(22)20-16(18(23)21-24)12(2)19-14-7-8-14/h5-6,9-10,12,14,16,19,24H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)/t12-,16+/m1/s1
InChIKeyAXHUHDPZKLECPW-WBMJQRKESA-N
MW345.40 g/mol
LogP0.83
Rot. Bonds8

About 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59324043) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID59324043
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)NC2CC2)cc1
InChIInChI=1S/C18H23N3O4/c1-3-4-11-25-15-9-5-13(6-10-15)17(22)20-16(18(23)21-24)12(2)19-14-7-8-14/h5-6,9-10,12,14,16,19,24H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)/t12-,16+/m1/s1
InChIKeyAXHUHDPZKLECPW-WBMJQRKESA-N
XLogP0.83
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.83
H-Bond Donors ≤ 54
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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Related Compounds

4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697431
4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 50990949
N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
CID 87344530
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698068
4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 157387809
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate
CID 91487288
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55390523
2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide
CID 10200222
(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid
CID 67056339

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59324043) is 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)NC2CC2)cc1.
What is the InChIKey of 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is AXHUHDPZKLECPW-WBMJQRKESA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-4-11-25-15-9-5-13(6-10-15)17(22)20-16(18(23)21-24)12(2)19-14-7-8-14/h5-6,9-10,12,14,16,19,24H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)/t12-,16+/m1/s1.
What are the key properties of 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 345.40 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59324043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).