tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate

C21H30F3N3O5 — CID 42611719

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate
SMILESCOc1ccc(NC(=O)NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)cc1
InChIInChI=1S/C21H30F3N3O5/c1-12(2)16(18(29)32-20(3,4)5)27-17(28)15(21(22,23)24)11-25-19(30)26-13-7-9-14(31-6)10-8-13/h7-10,12,15-16H,11H2,1-6H3,(H,27,28)(H2,25,26,30)/t15-,16-/m0/s1
InChIKeyVVWXAYGTLRZJDZ-HOTGVXAUSA-N
MW461.48 g/mol
LogP3.48
Rot. Bonds8

About tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate (PubChem CID 42611719) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate
PubChem CID42611719
Molecular FormulaC21H30F3N3O5
Molecular Weight461.48 g/mol
Exact Mass461.21
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate
SMILESCOc1ccc(NC(=O)NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)cc1
InChIInChI=1S/C21H30F3N3O5/c1-12(2)16(18(29)32-20(3,4)5)27-17(28)15(21(22,23)24)11-25-19(30)26-13-7-9-14(31-6)10-8-13/h7-10,12,15-16H,11H2,1-6H3,(H,27,28)(H2,25,26,30)/t15-,16-/m0/s1
InChIKeyVVWXAYGTLRZJDZ-HOTGVXAUSA-N
XLogP3.48
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate
CID 101449724
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(4-methoxyphenyl)urea
CID 109379511
tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
CID 15380986
tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 101379387
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3720733
4-methoxy-N-[3-methyl-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]benzamide
CID 4852669
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
CID 21361439
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
1-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 6975841
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate (CID 42611719) is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate is COc1ccc(NC(=O)NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate?
The InChIKey is VVWXAYGTLRZJDZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H30F3N3O5/c1-12(2)16(18(29)32-20(3,4)5)27-17(28)15(21(22,23)24)11-25-19(30)26-13-7-9-14(31-6)10-8-13/h7-10,12,15-16H,11H2,1-6H3,(H,27,28)(H2,25,26,30)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate has a molecular weight of 461.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate is sourced from PubChem (CID 42611719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).