methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate

C20H20N2O3 — CID 89042744

IUPACmethyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
SMILESCC[C@H](NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)C(=O)OC
InChIInChI=1S/C20H20N2O3/c1-3-18(20(24)25-2)22-19(23)16-10-6-14(7-11-16)4-5-15-8-12-17(21)13-9-15/h6-13,18H,3,21H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyQISISSXIYUXNND-SFHVURJKSA-N
MW336.39 g/mol
LogP2.35
Rot. Bonds4

About methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate

methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate (PubChem CID 89042744) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
PubChem CID89042744
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
SMILESCC[C@H](NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)C(=O)OC
InChIInChI=1S/C20H20N2O3/c1-3-18(20(24)25-2)22-19(23)16-10-6-14(7-11-16)4-5-15-8-12-17(21)13-9-15/h6-13,18H,3,21H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyQISISSXIYUXNND-SFHVURJKSA-N
XLogP2.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
4-amino-N-butan-2-ylbenzamide
CID 3503917
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide
CID 171510007
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
4-amino-N-(3-ethylpentan-2-yl)benzamide
CID 55261321

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate (CID 89042744) is methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate is CC[C@H](NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate?
The InChIKey is QISISSXIYUXNND-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-18(20(24)25-2)22-19(23)16-10-6-14(7-11-16)4-5-15-8-12-17(21)13-9-15/h6-13,18H,3,21H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate?
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate has a molecular weight of 336.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate is sourced from PubChem (CID 89042744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).