2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid

C18H17NO5 — CID 2947696

IUPAC2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H17NO5/c20-16(19-15-9-5-4-8-14(15)18(23)24)10-13(11-17(21)22)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyBRUWDXKHZFLFIC-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.97
Rot. Bonds7

About 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid

2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid (PubChem CID 2947696) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid
PubChem CID2947696
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H17NO5/c20-16(19-15-9-5-4-8-14(15)18(23)24)10-13(11-17(21)22)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyBRUWDXKHZFLFIC-UHFFFAOYSA-N
XLogP2.97
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid?
The IUPAC name of 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid (CID 2947696) is 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid is O=C(O)CC(CC(=O)Nc1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid?
The InChIKey is BRUWDXKHZFLFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-16(19-15-9-5-4-8-14(15)18(23)24)10-13(11-17(21)22)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid?
2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid is sourced from PubChem (CID 2947696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).