methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate

C18H18N4O3 — CID 71163007

IUPACmethyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)N=[N+]=[N-]
InChIInChI=1S/C18H18N4O3/c1-12(21-22-19)16(18(24)25-2)20-17(23)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,16H,1-2H3,(H,20,23)/t12-,16+/m1/s1
InChIKeyIOZOEGAMKMRHNI-WBMJQRKESA-N
MW338.37 g/mol
LogP3.32
Rot. Bonds6

About methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate

methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate (PubChem CID 71163007) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate
PubChem CID71163007
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)N=[N+]=[N-]
InChIInChI=1S/C18H18N4O3/c1-12(21-22-19)16(18(24)25-2)20-17(23)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,16H,1-2H3,(H,20,23)/t12-,16+/m1/s1
InChIKeyIOZOEGAMKMRHNI-WBMJQRKESA-N
XLogP3.32
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.32
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'}

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Related Compounds

4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride
CID 159648970
methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate
CID 91316314
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,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 163704189
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
methyl (2S)-2-benzamidopropanoate
CID 6364617
[(1R)-2-methyl-1-[(4-phenylbenzoyl)amino]propyl]phosphonic acid
CID 59956200
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate (CID 71163007) is methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)N=[N+]=[N-].
What is the InChIKey of methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate?
The InChIKey is IOZOEGAMKMRHNI-WBMJQRKESA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12(21-22-19)16(18(24)25-2)20-17(23)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,16H,1-2H3,(H,20,23)/t12-,16+/m1/s1.
What are the key properties of methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate?
methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate has a molecular weight of 338.37 g/mol, XLogP of 3.32, 6 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-[(4-phenylbenzoyl)amino]butanoate is sourced from PubChem (CID 71163007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).