N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide

C16H21N3O4 — CID 87344530

IUPACN-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
SMILESCC#CCOc1ccc(C(=O)NCCC[C@H](N)C(=O)NO)cc1
InChIInChI=1S/C16H21N3O4/c1-2-3-11-23-13-8-6-12(7-9-13)15(20)18-10-4-5-14(17)16(21)19-22/h6-9,14,22H,4-5,10-11,17H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyICDJVJHUFCUEGP-AWEZNQCLSA-N
MW319.36 g/mol
LogP0.43
Rot. Bonds8

About N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide

N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide (PubChem CID 87344530) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide.

Molecular Properties

Compound NameN-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
PubChem CID87344530
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
SMILESCC#CCOc1ccc(C(=O)NCCC[C@H](N)C(=O)NO)cc1
InChIInChI=1S/C16H21N3O4/c1-2-3-11-23-13-8-6-12(7-9-13)15(20)18-10-4-5-14(17)16(21)19-22/h6-9,14,22H,4-5,10-11,17H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyICDJVJHUFCUEGP-AWEZNQCLSA-N
XLogP0.43
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide
CID 22644906
N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide
CID 87598589
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
CID 22645053
4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 50990949
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59324043
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
CID 22644931
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
CID 54144570
2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide
CID 22633945
methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate
CID 123687132
N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide
CID 10118309
4-ethoxy-N-(4-hydroxypentyl)benzamide
CID 107299822

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide?
The IUPAC name of N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide (CID 87344530) is N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide.
What is the SMILES notation for N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide?
The canonical SMILES for N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide is CC#CCOc1ccc(C(=O)NCCC[C@H](N)C(=O)NO)cc1.
What is the InChIKey of N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide?
The InChIKey is ICDJVJHUFCUEGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-3-11-23-13-8-6-12(7-9-13)15(20)18-10-4-5-14(17)16(21)19-22/h6-9,14,22H,4-5,10-11,17H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1.
What are the key properties of N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide?
N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide has a molecular weight of 319.36 g/mol, XLogP of 0.43, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide is sourced from PubChem (CID 87344530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).