tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate

C18H29F3N2O4 — CID 101431905

IUPACtert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate
SMILESC=C(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F3N2O4/c1-10(2)8-12(23-16(26)18(19,20)21)14(24)22-13(9-11(3)4)15(25)27-17(5,6)7/h10,12-13H,3,8-9H2,1-2,4-7H3,(H,22,24)(H,23,26)/t12-,13+/m0/s1
InChIKeyOEKDEGVLXNQOOU-QWHCGFSZSA-N
MW394.43 g/mol
LogP2.87
Rot. Bonds8

About tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate

tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate (PubChem CID 101431905) has the molecular formula C18H29F3N2O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate
PubChem CID101431905
Molecular FormulaC18H29F3N2O4
Molecular Weight394.43 g/mol
Exact Mass394.21
IUPAC Nametert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate
SMILESC=C(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F3N2O4/c1-10(2)8-12(23-16(26)18(19,20)21)14(24)22-13(9-11(3)4)15(25)27-17(5,6)7/h10,12-13H,3,8-9H2,1-2,4-7H3,(H,22,24)(H,23,26)/t12-,13+/m0/s1
InChIKeyOEKDEGVLXNQOOU-QWHCGFSZSA-N
XLogP2.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate
CID 16752840
tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 177479972
tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate
CID 132992553
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
tert-butyl 2-formamido-4-methylpent-4-enoate
CID 10353162
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
tert-butyl N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 7256542
(2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide
CID 71489847
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 132530910

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate?
The IUPAC name of tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate (CID 101431905) is tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate?
The canonical SMILES for tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate is C=C(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate?
The InChIKey is OEKDEGVLXNQOOU-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H29F3N2O4/c1-10(2)8-12(23-16(26)18(19,20)21)14(24)22-13(9-11(3)4)15(25)27-17(5,6)7/h10,12-13H,3,8-9H2,1-2,4-7H3,(H,22,24)(H,23,26)/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate?
tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate has a molecular weight of 394.43 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate is sourced from PubChem (CID 101431905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).