N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane

C19H21N3O3 — CID 158061303

IUPACN-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
SMILESC.N[C@@H](CNC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C18H17N3O3.CH4/c19-16(18(23)21-24)12-20-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13;/h1-5,8-11,16,24H,12,19H2,(H,20,22)(H,21,23);1H4/t16-;/m0./s1
InChIKeyFKRJDDLIVRJHKG-NTISSMGPSA-N
MW339.40 g/mol
LogP1.28
Rot. Bonds4

About N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane

N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane (PubChem CID 158061303) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
PubChem CID158061303
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC NameN-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
SMILESC.N[C@@H](CNC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C18H17N3O3.CH4/c19-16(18(23)21-24)12-20-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13;/h1-5,8-11,16,24H,12,19H2,(H,20,22)(H,21,23);1H4/t16-;/m0./s1
InChIKeyFKRJDDLIVRJHKG-NTISSMGPSA-N
XLogP1.28
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.28
H-Bond Donors ≤ 54
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

N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide
CID 87991245
N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
CID 171539123
N-[(2S)-1-(hydroxyamino)-3-[(2-morpholin-4-ylacetyl)amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
CID 158233602
N-[2-hydroxy-3-(hydroxyamino)-3-oxopropyl]-4-phenylbenzamide
CID 59697016
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide
CID 142923789
N-[2-(2-chlorophenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 25126325
(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide
CID 71580275
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 43044722
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
2-amino-3-[(4-methylbenzoyl)amino]propanoic acid
CID 69303250

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane?
The IUPAC name of N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane (CID 158061303) is N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane.
What is the SMILES notation for N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane?
The canonical SMILES for N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane is C.N[C@@H](CNC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane?
The InChIKey is FKRJDDLIVRJHKG-NTISSMGPSA-N. The full InChI is InChI=1S/C18H17N3O3.CH4/c19-16(18(23)21-24)12-20-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13;/h1-5,8-11,16,24H,12,19H2,(H,20,22)(H,21,23);1H4/t16-;/m0./s1.
What are the key properties of N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane?
N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane has a molecular weight of 339.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane is sourced from PubChem (CID 158061303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).