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

C20H21FN2O5 — CID 18346794

IUPAC4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C20H21FN2O5/c1-13(22-20(27)28-12-14-6-4-3-5-7-14)18(24)23(2)11-16-10-15(19(25)26)8-9-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,25,26)/t13-/m0/s1
InChIKeyOIVBEUCSPPEWNL-ZDUSSCGKSA-N
MW388.40 g/mol
LogP2.80
Rot. Bonds7

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

4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid (PubChem CID 18346794) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
PubChem CID18346794
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C20H21FN2O5/c1-13(22-20(27)28-12-14-6-4-3-5-7-14)18(24)23(2)11-16-10-15(19(25)26)8-9-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,25,26)/t13-/m0/s1
InChIKeyOIVBEUCSPPEWNL-ZDUSSCGKSA-N
XLogP2.80
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.80
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)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid (CID 18346794) is 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid?
The InChIKey is OIVBEUCSPPEWNL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-13(22-20(27)28-12-14-6-4-3-5-7-14)18(24)23(2)11-16-10-15(19(25)26)8-9-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,25,26)/t13-/m0/s1.
What are the key properties of 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid?
4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid has a molecular weight of 388.40 g/mol, XLogP of 2.80, 7 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)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 18346794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).