methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate

C19H25F3N2O6 — CID 102366154

IUPACmethyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate
SMILESCOC(=O)[C@H](CCc1ccc(OC(F)(F)F)cc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N2O6/c1-18(2,3)30-17(27)23-11-15(25)24-14(16(26)28-4)10-7-12-5-8-13(9-6-12)29-19(20,21)22/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyYPBCKJMNQSRIAC-AWEZNQCLSA-N
MW434.41 g/mol
LogP2.70
Rot. Bonds8

About methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate

methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate (PubChem CID 102366154) has the molecular formula C19H25F3N2O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate
PubChem CID102366154
Molecular FormulaC19H25F3N2O6
Molecular Weight434.41 g/mol
Exact Mass434.17
IUPAC Namemethyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate
SMILESCOC(=O)[C@H](CCc1ccc(OC(F)(F)F)cc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N2O6/c1-18(2,3)30-17(27)23-11-15(25)24-14(16(26)28-4)10-7-12-5-8-13(9-6-12)29-19(20,21)22/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyYPBCKJMNQSRIAC-AWEZNQCLSA-N
XLogP2.70
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
methyl 2-[[2-(cyclopropanecarbonylamino)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 166250259
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
ethyl 3-(3-methoxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 66582630
methyl (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
CID 46413620
methyl (2R)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate;dihydrate
CID 139054813
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate?
The IUPAC name of methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate (CID 102366154) is methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate is COC(=O)[C@H](CCc1ccc(OC(F)(F)F)cc1)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate?
The InChIKey is YPBCKJMNQSRIAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25F3N2O6/c1-18(2,3)30-17(27)23-11-15(25)24-14(16(26)28-4)10-7-12-5-8-13(9-6-12)29-19(20,21)22/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,23,27)(H,24,25)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate?
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate has a molecular weight of 434.41 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 102366154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).