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

C22H25FN2O5 — CID 18346796

IUPAC4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C22H25FN2O5/c1-3-7-19(24-22(29)30-14-15-8-5-4-6-9-15)20(26)25(2)13-17-12-16(21(27)28)10-11-18(17)23/h4-6,8-12,19H,3,7,13-14H2,1-2H3,(H,24,29)(H,27,28)/t19-/m0/s1
InChIKeyXMPDIURYABWLOX-IBGZPJMESA-N
MW416.45 g/mol
LogP3.58
Rot. Bonds9

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

4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid (PubChem CID 18346796) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid
PubChem CID18346796
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C22H25FN2O5/c1-3-7-19(24-22(29)30-14-15-8-5-4-6-9-15)20(26)25(2)13-17-12-16(21(27)28)10-11-18(17)23/h4-6,8-12,19H,3,7,13-14H2,1-2H3,(H,24,29)(H,27,28)/t19-/m0/s1
InChIKeyXMPDIURYABWLOX-IBGZPJMESA-N
XLogP3.58
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.58
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)pentanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid (CID 18346796) is 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid is CCC[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)pentanoyl]amino]methyl]benzoic acid?
The InChIKey is XMPDIURYABWLOX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-3-7-19(24-22(29)30-14-15-8-5-4-6-9-15)20(26)25(2)13-17-12-16(21(27)28)10-11-18(17)23/h4-6,8-12,19H,3,7,13-14H2,1-2H3,(H,24,29)(H,27,28)/t19-/m0/s1.
What are the key properties of 4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid?
4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid has a molecular weight of 416.45 g/mol, XLogP of 3.58, 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)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 18346796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).