(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

C15H22F3N3O5 — CID 170443857

IUPAC(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCO[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)(C)CC(F)(F)F
InChIInChI=1S/C15H22F3N3O5/c1-9(25-4)12(23)21-11(6-5-10(22)7-20-19)13(24)26-14(2,3)8-15(16,17)18/h7,9,11H,5-6,8H2,1-4H3,(H,21,23)/t9-,11-/m0/s1
InChIKeyPAFSTMDKWWXHGX-ONGXEEELSA-N
MW381.35 g/mol
LogP1.43
Rot. Bonds10

About (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170443857) has the molecular formula C15H22F3N3O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID170443857
Molecular FormulaC15H22F3N3O5
Molecular Weight381.35 g/mol
Exact Mass381.15
IUPAC Name(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCO[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)(C)CC(F)(F)F
InChIInChI=1S/C15H22F3N3O5/c1-9(25-4)12(23)21-11(6-5-10(22)7-20-19)13(24)26-14(2,3)8-15(16,17)18/h7,9,11H,5-6,8H2,1-4H3,(H,21,23)/t9-,11-/m0/s1
InChIKeyPAFSTMDKWWXHGX-ONGXEEELSA-N
XLogP1.43
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878
1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532483
[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443886
2-(ethylamino)ethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443912
benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443831
trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170446005
propan-2-yl (2S)-6-diazo-2-[[(2S,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363
methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532408
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
CID 170532620
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655

Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 170443857) is (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is CO[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)(C)CC(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is PAFSTMDKWWXHGX-ONGXEEELSA-N. The full InChI is InChI=1S/C15H22F3N3O5/c1-9(25-4)12(23)21-11(6-5-10(22)7-20-19)13(24)26-14(2,3)8-15(16,17)18/h7,9,11H,5-6,8H2,1-4H3,(H,21,23)/t9-,11-/m0/s1.
What are the key properties of (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 381.35 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).