(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid

C24H26F4N2O6 — CID 172569176

IUPAC(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N2O6/c1-23(2,3)36-22(35)29-17(9-13-7-5-4-6-8-13)19(31)20(32)30-18(21(33)34)14-10-15(24(26,27)28)12-16(25)11-14/h4-8,10-12,17-19,31H,9H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)/t17-,18-,19+/m1/s1
InChIKeyQWQFUDIIGGLONK-QRVBRYPASA-N
MW514.47 g/mol
LogP3.58
Rot. Bonds8

About (2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid

(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid (PubChem CID 172569176) has the molecular formula C24H26F4N2O6 and a molecular weight of 514.47 g/mol. Its IUPAC name is (2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
PubChem CID172569176
Molecular FormulaC24H26F4N2O6
Molecular Weight514.47 g/mol
Exact Mass514.17
IUPAC Name(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N2O6/c1-23(2,3)36-22(35)29-17(9-13-7-5-4-6-8-13)19(31)20(32)30-18(21(33)34)14-10-15(24(26,27)28)12-16(25)11-14/h4-8,10-12,17-19,31H,9H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)/t17-,18-,19+/m1/s1
InChIKeyQWQFUDIIGGLONK-QRVBRYPASA-N
XLogP3.58
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
(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
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
CID 172569367
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
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-[(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-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172569424
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid?
The IUPAC name of (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) is (2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid?
The canonical SMILES for (2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](C(=O)O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid?
The InChIKey is QWQFUDIIGGLONK-QRVBRYPASA-N. The full InChI is InChI=1S/C24H26F4N2O6/c1-23(2,3)36-22(35)29-17(9-13-7-5-4-6-8-13)19(31)20(32)30-18(21(33)34)14-10-15(24(26,27)28)12-16(25)11-14/h4-8,10-12,17-19,31H,9H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)/t17-,18-,19+/m1/s1.
What are the key properties of (2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid?
(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid has a molecular weight of 514.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid is sourced from PubChem (CID 172569176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).