methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate

C20H20N2O4 — CID 130347727

IUPACmethyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)[C@@H](C)O
InChIInChI=1S/C20H20N2O4/c1-13(23)18(20(25)26-2)22-19(24)16-9-5-14(6-10-16)3-4-15-7-11-17(21)12-8-15/h5-13,18,23H,21H2,1-2H3,(H,22,24)/t13-,18-/m1/s1
InChIKeyTYANENYPQMSXEY-FZKQIMNGSA-N
MW352.39 g/mol
LogP1.32
Rot. Bonds4

About methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate

methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate (PubChem CID 130347727) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
PubChem CID130347727
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)[C@@H](C)O
InChIInChI=1S/C20H20N2O4/c1-13(23)18(20(25)26-2)22-19(24)16-9-5-14(6-10-16)3-4-15-7-11-17(21)12-8-15/h5-13,18,23H,21H2,1-2H3,(H,22,24)/t13-,18-/m1/s1
InChIKeyTYANENYPQMSXEY-FZKQIMNGSA-N
XLogP1.32
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
CID 162151722
methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 163704189
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate?
The IUPAC name of methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate (CID 130347727) is methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate is COC(=O)[C@H](NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)[C@@H](C)O.
What is the InChIKey of methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate?
The InChIKey is TYANENYPQMSXEY-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(23)18(20(25)26-2)22-19(24)16-9-5-14(6-10-16)3-4-15-7-11-17(21)12-8-15/h5-13,18,23H,21H2,1-2H3,(H,22,24)/t13-,18-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate?
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate has a molecular weight of 352.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 130347727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).