N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide

C22H25N3O3 — CID 144791699

IUPACN-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide
SMILESCC(C)(O)[C@H](NCCNC(=O)c1ccc(C#Cc2ccccc2)cc1)C(N)=O
InChIInChI=1S/C22H25N3O3/c1-22(2,28)19(20(23)26)24-14-15-25-21(27)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h3-7,10-13,19,24,28H,14-15H2,1-2H3,(H2,23,26)(H,25,27)/t19-/m1/s1
InChIKeySXVVTTNVLHIWND-LJQANCHMSA-N
MW379.46 g/mol
LogP1.03
Rot. Bonds7

About N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide

N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide (PubChem CID 144791699) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide
PubChem CID144791699
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide
SMILESCC(C)(O)[C@H](NCCNC(=O)c1ccc(C#Cc2ccccc2)cc1)C(N)=O
InChIInChI=1S/C22H25N3O3/c1-22(2,28)19(20(23)26)24-14-15-25-21(27)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h3-7,10-13,19,24,28H,14-15H2,1-2H3,(H2,23,26)(H,25,27)/t19-/m1/s1
InChIKeySXVVTTNVLHIWND-LJQANCHMSA-N
XLogP1.03
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
CID 171539123
N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide
CID 122439317
N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide
CID 122439324
N-[2-(2-chlorophenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 25126325
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide
CID 87991245
N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
CID 158061303
4-N-(2-anilinoethyl)benzene-1,4-dicarboxamide
CID 154348827
4-(2-phenylethynyl)benzamide
CID 23130608
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
CID 118161124

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide (CID 144791699) is N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide is CC(C)(O)[C@H](NCCNC(=O)c1ccc(C#Cc2ccccc2)cc1)C(N)=O.
What is the InChIKey of N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide?
The InChIKey is SXVVTTNVLHIWND-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,28)19(20(23)26)24-14-15-25-21(27)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h3-7,10-13,19,24,28H,14-15H2,1-2H3,(H2,23,26)(H,25,27)/t19-/m1/s1.
What are the key properties of N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide?
N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide has a molecular weight of 379.46 g/mol, XLogP of 1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 144791699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).