methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate

C14H17FN4O4 — CID 59552700

IUPACmethyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCF)cc1)NC(=O)CN=[N+]=[N-]
InChIInChI=1S/C14H17FN4O4/c1-22-14(21)12(18-13(20)9-17-19-16)8-10-2-4-11(5-3-10)23-7-6-15/h2-5,12H,6-9H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyTYFSZMJMGHXPRG-LBPRGKRZSA-N
MW324.31 g/mol
LogP1.55
Rot. Bonds9

About methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate

methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate (PubChem CID 59552700) has the molecular formula C14H17FN4O4 and a molecular weight of 324.31 g/mol. Its IUPAC name is methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate
PubChem CID59552700
Molecular FormulaC14H17FN4O4
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Namemethyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCF)cc1)NC(=O)CN=[N+]=[N-]
InChIInChI=1S/C14H17FN4O4/c1-22-14(21)12(18-13(20)9-17-19-16)8-10-2-4-11(5-3-10)23-7-6-15/h2-5,12H,6-9H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyTYFSZMJMGHXPRG-LBPRGKRZSA-N
XLogP1.55
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate
CID 57482746
methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate
CID 59552634
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 59621061
(2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid
CID 71480771
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate (CID 59552700) is methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCF)cc1)NC(=O)CN=[N+]=[N-].
What is the InChIKey of methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate?
The InChIKey is TYFSZMJMGHXPRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17FN4O4/c1-22-14(21)12(18-13(20)9-17-19-16)8-10-2-4-11(5-3-10)23-7-6-15/h2-5,12H,6-9H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate?
methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate has a molecular weight of 324.31 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate is sourced from PubChem (CID 59552700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).