methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate

C15H25F3N2O5 — CID 102433771

IUPACmethyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)C
InChIInChI=1S/C15H25F3N2O5/c1-8(2)11(12(22)24-6)20-10(21)7-9(15(16,17)18)19-13(23)25-14(3,4)5/h8-9,11H,7H2,1-6H3,(H,19,23)(H,20,21)/t9-,11-/m0/s1
InChIKeyXBDPOJATEQCDMT-ONGXEEELSA-N
MW370.37 g/mol
LogP2.15
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate (PubChem CID 102433771) has the molecular formula C15H25F3N2O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
PubChem CID102433771
Molecular FormulaC15H25F3N2O5
Molecular Weight370.37 g/mol
Exact Mass370.17
IUPAC Namemethyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)C
InChIInChI=1S/C15H25F3N2O5/c1-8(2)11(12(22)24-6)20-10(21)7-9(15(16,17)18)19-13(23)25-14(3,4)5/h8-9,11H,7H2,1-6H3,(H,19,23)(H,20,21)/t9-,11-/m0/s1
InChIKeyXBDPOJATEQCDMT-ONGXEEELSA-N
XLogP2.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate
CID 132540772
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
trans-methyl (1R,2R)-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexane-1-carboxylate
CID 102433769
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate
CID 134922537
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate (CID 102433771) is methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The InChIKey is XBDPOJATEQCDMT-ONGXEEELSA-N. The full InChI is InChI=1S/C15H25F3N2O5/c1-8(2)11(12(22)24-6)20-10(21)7-9(15(16,17)18)19-13(23)25-14(3,4)5/h8-9,11H,7H2,1-6H3,(H,19,23)(H,20,21)/t9-,11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate has a molecular weight of 370.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate is sourced from PubChem (CID 102433771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).