2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid

C24H20ClNO6 — CID 134427434

IUPAC2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid
SMILESO=C(C[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(-c2ccccc2C(=O)O)ccn1
InChIInChI=1S/C24H20ClNO6/c25-19-8-4-1-5-15(19)11-16(22(28)24(31)32)13-21(27)20-12-14(9-10-26-20)17-6-2-3-7-18(17)23(29)30/h1-10,12,16,22,28H,11,13H2,(H,29,30)(H,31,32)/t16-,22+/m0/s1
InChIKeyCRCBPGQICPXGBE-KSFYIVLOSA-N
MW453.88 g/mol
LogP3.98
Rot. Bonds9

About 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid

2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid (PubChem CID 134427434) has the molecular formula C24H20ClNO6 and a molecular weight of 453.88 g/mol. Its IUPAC name is 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid
PubChem CID134427434
Molecular FormulaC24H20ClNO6
Molecular Weight453.88 g/mol
Exact Mass453.10
IUPAC Name2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid
SMILESO=C(C[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(-c2ccccc2C(=O)O)ccn1
InChIInChI=1S/C24H20ClNO6/c25-19-8-4-1-5-15(19)11-16(22(28)24(31)32)13-21(27)20-12-14(9-10-26-20)17-6-2-3-7-18(17)23(29)30/h1-10,12,16,22,28H,11,13H2,(H,29,30)(H,31,32)/t16-,22+/m0/s1
InChIKeyCRCBPGQICPXGBE-KSFYIVLOSA-N
XLogP3.98
TPSA124.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid?
The IUPAC name of 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid (CID 134427434) is 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid is O=C(C[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(-c2ccccc2C(=O)O)ccn1.
What is the InChIKey of 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid?
The InChIKey is CRCBPGQICPXGBE-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H20ClNO6/c25-19-8-4-1-5-15(19)11-16(22(28)24(31)32)13-21(27)20-12-14(9-10-26-20)17-6-2-3-7-18(17)23(29)30/h1-10,12,16,22,28H,11,13H2,(H,29,30)(H,31,32)/t16-,22+/m0/s1.
What are the key properties of 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid?
2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid has a molecular weight of 453.88 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,4R)-4-carboxy-3-[(2-chlorophenyl)methyl]-4-hydroxybutanoyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 134427434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).