4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid

C26H25FN2O5 — CID 18346798

IUPAC4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H25FN2O5/c1-29(16-21-15-20(25(31)32)12-13-22(21)27)24(30)23(14-18-8-4-2-5-9-18)28-26(33)34-17-19-10-6-3-7-11-19/h2-13,15,23H,14,16-17H2,1H3,(H,28,33)(H,31,32)/t23-/m0/s1
InChIKeyPFUQKCWAAFLCMO-QHCPKHFHSA-N
MW464.49 g/mol
LogP4.02
Rot. Bonds9

About 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid

4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid (PubChem CID 18346798) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
PubChem CID18346798
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H25FN2O5/c1-29(16-21-15-20(25(31)32)12-13-22(21)27)24(30)23(14-18-8-4-2-5-9-18)28-26(33)34-17-19-10-6-3-7-11-19/h2-13,15,23H,14,16-17H2,1H3,(H,28,33)(H,31,32)/t23-/m0/s1
InChIKeyPFUQKCWAAFLCMO-QHCPKHFHSA-N
XLogP4.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid (CID 18346798) is 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid is CN(Cc1cc(C(=O)O)ccc1F)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid?
The InChIKey is PFUQKCWAAFLCMO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-29(16-21-15-20(25(31)32)12-13-22(21)27)24(30)23(14-18-8-4-2-5-9-18)28-26(33)34-17-19-10-6-3-7-11-19/h2-13,15,23H,14,16-17H2,1H3,(H,28,33)(H,31,32)/t23-/m0/s1.
What are the key properties of 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid?
4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid has a molecular weight of 464.49 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 18346798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).