(2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid

C25H20N2O5 — CID 144689759

IUPAC(2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])c(C#Cc2ccccc2)c1
InChIInChI=1S/C25H20N2O5/c28-24(26-22(25(29)30)15-12-19-9-5-2-6-10-19)21-14-16-23(27(31)32)20(17-21)13-11-18-7-3-1-4-8-18/h1-10,14,16-17,22H,12,15H2,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyJSSJOFJHGLQBQU-QFIPXVFZSA-N
MW428.44 g/mol
LogP3.81
Rot. Bonds7

About (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 144689759) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid
PubChem CID144689759
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name(2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])c(C#Cc2ccccc2)c1
InChIInChI=1S/C25H20N2O5/c28-24(26-22(25(29)30)15-12-19-9-5-2-6-10-19)21-14-16-23(27(31)32)20(17-21)13-11-18-7-3-1-4-8-18/h1-10,14,16-17,22H,12,15H2,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyJSSJOFJHGLQBQU-QFIPXVFZSA-N
XLogP3.81
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide
CID 90371415
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371419
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 162024782
tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371445
2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114916690
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid (CID 144689759) is (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid is O=C(N[C@@H](CCc1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])c(C#Cc2ccccc2)c1.
What is the InChIKey of (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is JSSJOFJHGLQBQU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20N2O5/c28-24(26-22(25(29)30)15-12-19-9-5-2-6-10-19)21-14-16-23(27(31)32)20(17-21)13-11-18-7-3-1-4-8-18/h1-10,14,16-17,22H,12,15H2,(H,26,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 428.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 144689759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).