methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate

C26H31F3N2O7 — CID 172569497

IUPACmethyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H31F3N2O7/c1-24(2,3)38-23(35)30-19(14-16-10-7-6-8-11-16)20(32)21(33)31-25(4,22(34)36-5)17-12-9-13-18(15-17)37-26(27,28)29/h6-13,15,19-20,32H,14H2,1-5H3,(H,30,35)(H,31,33)/t19-,20+,25+/m1/s1
InChIKeySXQBJLSYVMMIPZ-RNHFSVANSA-N
MW540.54 g/mol
LogP3.59
Rot. Bonds9

About methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate

methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 172569497) has the molecular formula C26H31F3N2O7 and a molecular weight of 540.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate
PubChem CID172569497
Molecular FormulaC26H31F3N2O7
Molecular Weight540.54 g/mol
Exact Mass540.21
IUPAC Namemethyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H31F3N2O7/c1-24(2,3)38-23(35)30-19(14-16-10-7-6-8-11-16)20(32)21(33)31-25(4,22(34)36-5)17-12-9-13-18(15-17)37-26(27,28)29/h6-13,15,19-20,32H,14H2,1-5H3,(H,30,35)(H,31,33)/t19-,20+,25+/m1/s1
InChIKeySXQBJLSYVMMIPZ-RNHFSVANSA-N
XLogP3.59
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 172569492
tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
CID 172569367
tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane
CID 172569366
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
CID 172569176
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
(2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
CID 172569217

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate (CID 172569497) is methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate is COC(=O)[C@@](C)(NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is SXQBJLSYVMMIPZ-RNHFSVANSA-N. The full InChI is InChI=1S/C26H31F3N2O7/c1-24(2,3)38-23(35)30-19(14-16-10-7-6-8-11-16)20(32)21(33)31-25(4,22(34)36-5)17-12-9-13-18(15-17)37-26(27,28)29/h6-13,15,19-20,32H,14H2,1-5H3,(H,30,35)(H,31,33)/t19-,20+,25+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate?
methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 540.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 172569497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).