methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate

C18H18N4O3 — CID 11035133

IUPACmethyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)C(=O)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C18H18N4O3/c1-22(17(23)14-10-6-7-11-15(14)20-21-19)16(18(24)25-2)12-13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3/t16-/m0/s1
InChIKeyKOIBPHCWGMGCMF-INIZCTEOSA-N
MW338.37 g/mol
LogP3.48
Rot. Bonds6

About methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate

methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate (PubChem CID 11035133) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate
PubChem CID11035133
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)C(=O)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C18H18N4O3/c1-22(17(23)14-10-6-7-11-15(14)20-21-19)16(18(24)25-2)12-13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3/t16-/m0/s1
InChIKeyKOIBPHCWGMGCMF-INIZCTEOSA-N
XLogP3.48
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate
CID 87696057
ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate
CID 136654733
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate
CID 15946505
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
2-azido-N-(1-phenylethyl)benzamide
CID 169326494
2-ethoxyethyl 2-azidobenzoate
CID 13464506
methyl 2-benzyl-3-oxobutanoate
CID 10679785

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate (CID 11035133) is methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(C)C(=O)c1ccccc1N=[N+]=[N-].
What is the InChIKey of methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate?
The InChIKey is KOIBPHCWGMGCMF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-22(17(23)14-10-6-7-11-15(14)20-21-19)16(18(24)25-2)12-13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate?
methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate has a molecular weight of 338.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 11035133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).