propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate

C18H22FN3O5 — CID 170443586

IUPACpropan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O5/c1-11(2)27-18(26)15(8-7-14(23)10-21-20)22-17(25)16(24)9-12-3-5-13(19)6-4-12/h3-6,10-11,15-16,24H,7-9H2,1-2H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyHHYXUNAFHSXRJM-HOTGVXAUSA-N
MW379.39 g/mol
LogP0.82
Rot. Bonds10

About propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170443586) has the molecular formula C18H22FN3O5 and a molecular weight of 379.39 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate
PubChem CID170443586
Molecular FormulaC18H22FN3O5
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC Namepropan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O5/c1-11(2)27-18(26)15(8-7-14(23)10-21-20)22-17(25)16(24)9-12-3-5-13(19)6-4-12/h3-6,10-11,15-16,24H,7-9H2,1-2H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyHHYXUNAFHSXRJM-HOTGVXAUSA-N
XLogP0.82
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoate
CID 170443589
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443687
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
propan-2-yl (2S)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676
propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532473
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170443707
propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 164945209
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
propan-2-yl (2S)-2-[(2-cyano-2-methoxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443677
propan-2-yl (2S)-2-[[(2S)-2-cyano-2-methoxyacetyl]amino]-6-diazo-5-oxohexanoate
CID 175969029
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate (CID 170443586) is propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](O)Cc1ccc(F)cc1.
What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is HHYXUNAFHSXRJM-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H22FN3O5/c1-11(2)27-18(26)15(8-7-14(23)10-21-20)22-17(25)16(24)9-12-3-5-13(19)6-4-12/h3-6,10-11,15-16,24H,7-9H2,1-2H3,(H,22,25)/t15-,16-/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 379.39 g/mol, XLogP of 0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).