2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid

C18H16FNO5 — CID 95858985

IUPAC2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(O)C[C@H](NC(=O)Cc1ccccc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C18H16FNO5/c19-13-6-3-5-12(8-13)15(10-17(22)23)20-16(21)9-11-4-1-2-7-14(11)18(24)25/h1-8,15H,9-10H2,(H,20,21)(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyIMMXPNJSCCQRJA-HNNXBMFYSA-N
MW345.33 g/mol
LogP2.40
Rot. Bonds7

About 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid

2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 95858985) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid
PubChem CID95858985
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(O)C[C@H](NC(=O)Cc1ccccc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C18H16FNO5/c19-13-6-3-5-12(8-13)15(10-17(22)23)20-16(21)9-11-4-1-2-7-14(11)18(24)25/h1-8,15H,9-10H2,(H,20,21)(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyIMMXPNJSCCQRJA-HNNXBMFYSA-N
XLogP2.40
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid (CID 95858985) is 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid is O=C(O)C[C@H](NC(=O)Cc1ccccc1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is IMMXPNJSCCQRJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16FNO5/c19-13-6-3-5-12(8-13)15(10-17(22)23)20-16(21)9-11-4-1-2-7-14(11)18(24)25/h1-8,15H,9-10H2,(H,20,21)(H,22,23)(H,24,25)/t15-/m0/s1.
What are the key properties of 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid?
2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 345.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 95858985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).