4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid

C20H19Cl2NO5 — CID 25134379

IUPAC4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid
SMILESCC(C)OC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H19Cl2NO5/c1-11(2)28-20(27)16(10-12-6-8-13(9-7-12)19(25)26)23-18(24)17-14(21)4-3-5-15(17)22/h3-9,11,16H,10H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyCYGHXDREZUISJI-INIZCTEOSA-N
MW424.28 g/mol
LogP3.98
Rot. Bonds7

About 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid

4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid (PubChem CID 25134379) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid
PubChem CID25134379
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Name4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid
SMILESCC(C)OC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H19Cl2NO5/c1-11(2)28-20(27)16(10-12-6-8-13(9-7-12)19(25)26)23-18(24)17-14(21)4-3-5-15(17)22/h3-9,11,16H,10H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyCYGHXDREZUISJI-INIZCTEOSA-N
XLogP3.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid (CID 25134379) is 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid is CC(C)OC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid?
The InChIKey is CYGHXDREZUISJI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-11(2)28-20(27)16(10-12-6-8-13(9-7-12)19(25)26)23-18(24)17-14(21)4-3-5-15(17)22/h3-9,11,16H,10H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid?
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid has a molecular weight of 424.28 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid is sourced from PubChem (CID 25134379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).