ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate

C23H25N3O5 — CID 71073723

IUPACethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N2N=C(C)CC2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-3-31-23(30)21(28)19(14-16-7-5-4-6-8-16)24-22(29)17-9-11-18(12-10-17)26-20(27)13-15(2)25-26/h4-12,19,21,28H,3,13-14H2,1-2H3,(H,24,29)/t19-,21-/m1/s1
InChIKeyBTNFASMQLJYILP-TZIWHRDSSA-N
MW423.47 g/mol
LogP2.06
Rot. Bonds8

About ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate

ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate (PubChem CID 71073723) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate
PubChem CID71073723
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N2N=C(C)CC2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-3-31-23(30)21(28)19(14-16-7-5-4-6-8-16)24-22(29)17-9-11-18(12-10-17)26-20(27)13-15(2)25-26/h4-12,19,21,28H,3,13-14H2,1-2H3,(H,24,29)/t19-,21-/m1/s1
InChIKeyBTNFASMQLJYILP-TZIWHRDSSA-N
XLogP2.06
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate with MolForge

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
CID 68608192
N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
CID 89251538
ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate
CID 71073975
ethyl 3-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-hydroxy-4-phenylbutanoate
CID 66644659
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
CID 10776232
ethyl 3-[[(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-2-hydroxy-4-phenylbutanoate
CID 67095002
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
CID 15834353
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one
CID 68644743
ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate
CID 67240113

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate (CID 71073723) is ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate is CCOC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N2N=C(C)CC2=O)cc1.
What is the InChIKey of ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate?
The InChIKey is BTNFASMQLJYILP-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-3-31-23(30)21(28)19(14-16-7-5-4-6-8-16)24-22(29)17-9-11-18(12-10-17)26-20(27)13-15(2)25-26/h4-12,19,21,28H,3,13-14H2,1-2H3,(H,24,29)/t19-,21-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate?
ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate has a molecular weight of 423.47 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 71073723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).