1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C37H36F4N2O8 — CID 67934453

IUPAC1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.O=C(COCc1ccc(F)c(F)c1)COCc1ccc(F)c(F)c1
InChIInChI=1S/C20H22N2O5.C17H14F4O3/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16;18-14-3-1-11(5-16(14)20)7-23-9-13(22)10-24-8-12-2-4-15(19)17(21)6-12/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25);1-6H,7-10H2/t14-,17-;/m0./s1
InChIKeyLTUSNLLBZQUVJF-RVXRQPKJSA-N
MW712.69 g/mol
LogP5.66
Rot. Bonds16

About 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 67934453) has the molecular formula C37H36F4N2O8 and a molecular weight of 712.69 g/mol. Its IUPAC name is 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID67934453
Molecular FormulaC37H36F4N2O8
Molecular Weight712.69 g/mol
Exact Mass712.24
IUPAC Name1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.O=C(COCc1ccc(F)c(F)c1)COCc1ccc(F)c(F)c1
InChIInChI=1S/C20H22N2O5.C17H14F4O3/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16;18-14-3-1-11(5-16(14)20)7-23-9-13(22)10-24-8-12-2-4-15(19)17(21)6-12/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25);1-6H,7-10H2/t14-,17-;/m0./s1
InChIKeyLTUSNLLBZQUVJF-RVXRQPKJSA-N
XLogP5.66
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.69
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[(2S)-1-[[(2R)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7023051
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 67934453) is 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.O=C(COCc1ccc(F)c(F)c1)COCc1ccc(F)c(F)c1.
What is the InChIKey of 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is LTUSNLLBZQUVJF-RVXRQPKJSA-N. The full InChI is InChI=1S/C20H22N2O5.C17H14F4O3/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16;18-14-3-1-11(5-16(14)20)7-23-9-13(22)10-24-8-12-2-4-15(19)17(21)6-12/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25);1-6H,7-10H2/t14-,17-;/m0./s1.
What are the key properties of 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 712.69 g/mol, XLogP of 5.66, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 67934453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).