2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid

C16H14ClNO4 — CID 11186257

IUPAC2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H14ClNO4/c1-10(22-12-8-6-11(17)7-9-12)15(19)18-14-5-3-2-4-13(14)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyFIPKTRACDQDYTN-JTQLQIEISA-N
MW319.74 g/mol
LogP3.44
Rot. Bonds5

About 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid

2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid (PubChem CID 11186257) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid
PubChem CID11186257
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H14ClNO4/c1-10(22-12-8-6-11(17)7-9-12)15(19)18-14-5-3-2-4-13(14)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyFIPKTRACDQDYTN-JTQLQIEISA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid (CID 11186257) is 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid is C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid?
The InChIKey is FIPKTRACDQDYTN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-10(22-12-8-6-11(17)7-9-12)15(19)18-14-5-3-2-4-13(14)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid?
2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid is sourced from PubChem (CID 11186257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).