[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid

C16H19N3O5 — CID 87449994

IUPAC[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
SMILESCCCC#Cc1ccc(C(=O)NC(CNC(=O)O)C(=O)NO)cc1
InChIInChI=1S/C16H19N3O5/c1-2-3-4-5-11-6-8-12(9-7-11)14(20)18-13(15(21)19-24)10-17-16(22)23/h6-9,13,17,24H,2-3,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDEAJRZPVBIAYFE-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.71
Rot. Bonds6

About [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid

[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid (PubChem CID 87449994) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid.

Molecular Properties

Compound Name[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
PubChem CID87449994
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
SMILESCCCC#Cc1ccc(C(=O)NC(CNC(=O)O)C(=O)NO)cc1
InChIInChI=1S/C16H19N3O5/c1-2-3-4-5-11-6-8-12(9-7-11)14(20)18-13(15(21)19-24)10-17-16(22)23/h6-9,13,17,24H,2-3,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDEAJRZPVBIAYFE-UHFFFAOYSA-N
XLogP0.71
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449993
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide
CID 155392874
N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
CID 59697103
N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
CID 159360013
N-[(2S)-1-(hydroxyamino)-3-[(2-morpholin-4-ylacetyl)amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
CID 158233602
(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide
CID 71580275
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091
4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 18468439
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
CID 145425302
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzamide
CID 59697703

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid?
The IUPAC name of [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid (CID 87449994) is [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid.
What is the SMILES notation for [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid?
The canonical SMILES for [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid is CCCC#Cc1ccc(C(=O)NC(CNC(=O)O)C(=O)NO)cc1.
What is the InChIKey of [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid?
The InChIKey is DEAJRZPVBIAYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-2-3-4-5-11-6-8-12(9-7-11)14(20)18-13(15(21)19-24)10-17-16(22)23/h6-9,13,17,24H,2-3,10H2,1H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid?
[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid has a molecular weight of 333.34 g/mol, XLogP of 0.71, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid is sourced from PubChem (CID 87449994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).