dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide

C25H38F6N4O9 — CID 159044169

IUPACdimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide
SMILESCC[C@@H](C(N)=O)N(CC=CC(F)(F)F)C(=O)CC(=O)OC.CC[C@H](NCC=CC(F)(F)F)C(N)=O.COC(=O)CC(=O)OC
InChIInChI=1S/C12H17F3N2O4.C8H13F3N2O.C5H8O4/c1-3-8(11(16)20)17(6-4-5-12(13,14)15)9(18)7-10(19)21-2;1-2-6(7(12)14)13-5-3-4-8(9,10)11;1-8-4(6)3-5(7)9-2/h4-5,8H,3,6-7H2,1-2H3,(H2,16,20);3-4,6,13H,2,5H2,1H3,(H2,12,14);3H2,1-2H3/t8-;6-;/m00./s1
InChIKeyJWLFPCWDHHMCPA-MAQZFPPUSA-N
MW652.59 g/mol
LogP1.44
Rot. Bonds14

About dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide

dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide (PubChem CID 159044169) has the molecular formula C25H38F6N4O9 and a molecular weight of 652.59 g/mol. Its IUPAC name is dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide.

Molecular Properties

Compound Namedimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide
PubChem CID159044169
Molecular FormulaC25H38F6N4O9
Molecular Weight652.59 g/mol
Exact Mass652.25
IUPAC Namedimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide
SMILESCC[C@@H](C(N)=O)N(CC=CC(F)(F)F)C(=O)CC(=O)OC.CC[C@H](NCC=CC(F)(F)F)C(N)=O.COC(=O)CC(=O)OC
InChIInChI=1S/C12H17F3N2O4.C8H13F3N2O.C5H8O4/c1-3-8(11(16)20)17(6-4-5-12(13,14)15)9(18)7-10(19)21-2;1-2-6(7(12)14)13-5-3-4-8(9,10)11;1-8-4(6)3-5(7)9-2/h4-5,8H,3,6-7H2,1-2H3,(H2,16,20);3-4,6,13H,2,5H2,1H3,(H2,12,14);3H2,1-2H3/t8-;6-;/m00./s1
InChIKeyJWLFPCWDHHMCPA-MAQZFPPUSA-N
XLogP1.44
TPSA197.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.59
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide?
The IUPAC name of dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide (CID 159044169) is dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide.
What is the SMILES notation for dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide?
The canonical SMILES for dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide is CC[C@@H](C(N)=O)N(CC=CC(F)(F)F)C(=O)CC(=O)OC.CC[C@H](NCC=CC(F)(F)F)C(N)=O.COC(=O)CC(=O)OC.
What is the InChIKey of dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide?
The InChIKey is JWLFPCWDHHMCPA-MAQZFPPUSA-N. The full InChI is InChI=1S/C12H17F3N2O4.C8H13F3N2O.C5H8O4/c1-3-8(11(16)20)17(6-4-5-12(13,14)15)9(18)7-10(19)21-2;1-2-6(7(12)14)13-5-3-4-8(9,10)11;1-8-4(6)3-5(7)9-2/h4-5,8H,3,6-7H2,1-2H3,(H2,16,20);3-4,6,13H,2,5H2,1H3,(H2,12,14);3H2,1-2H3/t8-;6-;/m00./s1.
What are the key properties of dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide?
dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide has a molecular weight of 652.59 g/mol, XLogP of 1.44, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide is sourced from PubChem (CID 159044169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).