2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate

C18H15NO5-2 — CID 7127508

IUPAC2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate
SMILESO=C([O-])C[C@H](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)/p-2/t13-/m0/s1
InChIKeyBRUWDXKHZFLFIC-ZDUSSCGKSA-L
MW325.32 g/mol
LogP0.30
Rot. Bonds7

About 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate

2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate (PubChem CID 7127508) has the molecular formula C18H15NO5-2 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate
PubChem CID7127508
Molecular FormulaC18H15NO5-2
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate
SMILESO=C([O-])C[C@H](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)/p-2/t13-/m0/s1
InChIKeyBRUWDXKHZFLFIC-ZDUSSCGKSA-L
XLogP0.30
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate?
The IUPAC name of 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate (CID 7127508) is 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate.
What is the SMILES notation for 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate?
The canonical SMILES for 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate is O=C([O-])C[C@H](CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate?
The InChIKey is BRUWDXKHZFLFIC-ZDUSSCGKSA-L. 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)/p-2/t13-/m0/s1.
What are the key properties of 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate?
2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate has a molecular weight of 325.32 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate is sourced from PubChem (CID 7127508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).