methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate

C20H18N4O3 — CID 91316314

IUPACmethyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(C#Cc2ccccc2)c1)[C@@H](C)N=[N+]=[N-]
InChIInChI=1S/C20H18N4O3/c1-14(23-24-21)18(20(26)27-2)22-19(25)17-10-6-9-16(13-17)12-11-15-7-4-3-5-8-15/h3-10,13-14,18H,1-2H3,(H,22,25)/t14-,18+/m1/s1
InChIKeyVBBDZORLUVHQBA-KDOFPFPSSA-N
MW362.39 g/mol
LogP3.06
Rot. Bonds5

About methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate

methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate (PubChem CID 91316314) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate
PubChem CID91316314
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(C#Cc2ccccc2)c1)[C@@H](C)N=[N+]=[N-]
InChIInChI=1S/C20H18N4O3/c1-14(23-24-21)18(20(26)27-2)22-19(25)17-10-6-9-16(13-17)12-11-15-7-4-3-5-8-15/h3-10,13-14,18H,1-2H3,(H,22,25)/t14-,18+/m1/s1
InChIKeyVBBDZORLUVHQBA-KDOFPFPSSA-N
XLogP3.06
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 161091578
methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate
CID 71163007
methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 163704189
methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 60816558
methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate
CID 176522386
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
methyl (2S)-2-benzamidopropanoate
CID 6364617
benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate
CID 102467085
3-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzamide
CID 64603488
methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
CID 43623176

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate (CID 91316314) is methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1cccc(C#Cc2ccccc2)c1)[C@@H](C)N=[N+]=[N-].
What is the InChIKey of methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate?
The InChIKey is VBBDZORLUVHQBA-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-14(23-24-21)18(20(26)27-2)22-19(25)17-10-6-9-16(13-17)12-11-15-7-4-3-5-8-15/h3-10,13-14,18H,1-2H3,(H,22,25)/t14-,18+/m1/s1.
What are the key properties of methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate?
methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate has a molecular weight of 362.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate is sourced from PubChem (CID 91316314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).