2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid

C26H25FN2O5 — CID 13488140

IUPAC2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H25FN2O5/c27-21-13-11-19(12-14-21)15-22(29-26(33)34-17-20-9-5-2-6-10-20)24(30)28-23(25(31)32)16-18-7-3-1-4-8-18/h1-14,22-23H,15-17H2,(H,28,30)(H,29,33)(H,31,32)
InChIKeyNCRWGKFCGHPRNN-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.48
Rot. Bonds10

About 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid

2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 13488140) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID13488140
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H25FN2O5/c27-21-13-11-19(12-14-21)15-22(29-26(33)34-17-20-9-5-2-6-10-20)24(30)28-23(25(31)32)16-18-7-3-1-4-8-18/h1-14,22-23H,15-17H2,(H,28,30)(H,29,33)(H,31,32)
InChIKeyNCRWGKFCGHPRNN-UHFFFAOYSA-N
XLogP3.48
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 134540582
2-[[3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 134540585
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid (CID 13488140) is 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NCRWGKFCGHPRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c27-21-13-11-19(12-14-21)15-22(29-26(33)34-17-20-9-5-2-6-10-20)24(30)28-23(25(31)32)16-18-7-3-1-4-8-18/h1-14,22-23H,15-17H2,(H,28,30)(H,29,33)(H,31,32).
What are the key properties of 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid?
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 464.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 13488140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).