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

C20H21FN2O6 — CID 18346802

IUPAC4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)C(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21FN2O6/c1-23(10-15-9-14(19(26)27)7-8-16(15)21)18(25)17(11-24)22-20(28)29-12-13-5-3-2-4-6-13/h2-9,17,24H,10-12H2,1H3,(H,22,28)(H,26,27)/t17-/m0/s1
InChIKeyIFANZBBXZRAYLY-KRWDZBQOSA-N
MW404.39 g/mol
LogP1.77
Rot. Bonds8

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

4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid (PubChem CID 18346802) has the molecular formula C20H21FN2O6 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid
PubChem CID18346802
Molecular FormulaC20H21FN2O6
Molecular Weight404.39 g/mol
Exact Mass404.14
IUPAC Name4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)C(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21FN2O6/c1-23(10-15-9-14(19(26)27)7-8-16(15)21)18(25)17(11-24)22-20(28)29-12-13-5-3-2-4-6-13/h2-9,17,24H,10-12H2,1H3,(H,22,28)(H,26,27)/t17-/m0/s1
InChIKeyIFANZBBXZRAYLY-KRWDZBQOSA-N
XLogP1.77
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid (CID 18346802) is 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid is CN(Cc1cc(C(=O)O)ccc1F)C(=O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid?
The InChIKey is IFANZBBXZRAYLY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN2O6/c1-23(10-15-9-14(19(26)27)7-8-16(15)21)18(25)17(11-24)22-20(28)29-12-13-5-3-2-4-6-13/h2-9,17,24H,10-12H2,1H3,(H,22,28)(H,26,27)/t17-/m0/s1.
What are the key properties of 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid?
4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid has a molecular weight of 404.39 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 18346802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).