N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide

C23H24N2O4 — CID 58342473

IUPACN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide
SMILESCCC(=O)Cc1cccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)c1
InChIInChI=1S/C23H24N2O4/c1-2-20(27)13-18-5-3-4-17(12-18)7-6-16-8-10-19(11-9-16)23(29)25-21(14-24)22(28)15-26/h3-5,8-12,21,26H,2,13-15,24H2,1H3,(H,25,29)/t21-/m0/s1
InChIKeyOKLQWHMBOMJJMG-NRFANRHFSA-N
MW392.46 g/mol
LogP1.23
Rot. Bonds8

About N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide (PubChem CID 58342473) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide
PubChem CID58342473
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide
SMILESCCC(=O)Cc1cccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)c1
InChIInChI=1S/C23H24N2O4/c1-2-20(27)13-18-5-3-4-17(12-18)7-6-16-8-10-19(11-9-16)23(29)25-21(14-24)22(28)15-26/h3-5,8-12,21,26H,2,13-15,24H2,1H3,(H,25,29)/t21-/m0/s1
InChIKeyOKLQWHMBOMJJMG-NRFANRHFSA-N
XLogP1.23
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(3-amino-2-oxopropyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343298
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343432
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343416
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(butanoylamino)phenyl]ethynyl]benzamide
CID 58343141
4-[4-[4-[2-(2-aminoethylamino)-2-oxoethyl]phenyl]buta-1,3-diynyl]-N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]benzamide
CID 58342712
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide
CID 58343206
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cyclobutylethyl)phenyl]ethynyl]benzamide
CID 58343184
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide
CID 59697248
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 58343029
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cycloheptylethyl)phenyl]ethynyl]benzamide
CID 58343305
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide
CID 58343339

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide (CID 58342473) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide is CCC(=O)Cc1cccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)c1.
What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide?
The InChIKey is OKLQWHMBOMJJMG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-2-20(27)13-18-5-3-4-17(12-18)7-6-16-8-10-19(11-9-16)23(29)25-21(14-24)22(28)15-26/h3-5,8-12,21,26H,2,13-15,24H2,1H3,(H,25,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide?
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide has a molecular weight of 392.46 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 58342473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).