4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid

C17H16N2O6 — CID 23586055

IUPAC4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESO=C(O)C[C@@H](CO)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H16N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-8,14,20H,6,9H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeyNESXSZPTETUMNY-AWEZNQCLSA-N
MW344.32 g/mol
LogP1.01
Rot. Bonds7

About 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid

4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid (PubChem CID 23586055) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid
PubChem CID23586055
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESO=C(O)C[C@@H](CO)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H16N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-8,14,20H,6,9H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeyNESXSZPTETUMNY-AWEZNQCLSA-N
XLogP1.01
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid (CID 23586055) is 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid is O=C(O)C[C@@H](CO)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid?
The InChIKey is NESXSZPTETUMNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-8,14,20H,6,9H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1.
What are the key properties of 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid?
4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid has a molecular weight of 344.32 g/mol, XLogP of 1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 23586055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).