4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid

C24H30N2O6 — CID 139053302

IUPAC4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid
SMILESC[C@@H](NC(=O)CCC(=O)O)c1ccccc1.C[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/2C12H15NO3/c2*1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2*2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t2*9-/m11/s1
InChIKeyBSYYUSFLUBPSFT-USJXWOKUSA-N
MW442.51 g/mol
LogP3.46
Rot. Bonds10

About 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid

4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid (PubChem CID 139053302) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid
PubChem CID139053302
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid
SMILESC[C@@H](NC(=O)CCC(=O)O)c1ccccc1.C[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/2C12H15NO3/c2*1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2*2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t2*9-/m11/s1
InChIKeyBSYYUSFLUBPSFT-USJXWOKUSA-N
XLogP3.46
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid (CID 139053302) is 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid is C[C@@H](NC(=O)CCC(=O)O)c1ccccc1.C[C@@H](NC(=O)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid?
The InChIKey is BSYYUSFLUBPSFT-USJXWOKUSA-N. The full InChI is InChI=1S/2C12H15NO3/c2*1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2*2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t2*9-/m11/s1.
What are the key properties of 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid?
4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid has a molecular weight of 442.51 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 139053302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).