3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid

C15H19NO6 — CID 174644675

IUPAC3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)CC(=O)NCC(O)c1ccccc1
InChIInChI=1S/C15H19NO6/c17-12(11-4-2-1-3-5-11)9-16-13(18)6-10(7-14(19)20)8-15(21)22/h1-5,10,12,17H,6-9H2,(H,16,18)(H,19,20)(H,21,22)
InChIKeyAKXZAWMJLJMCDG-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.79
Rot. Bonds9

About 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid

3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid (PubChem CID 174644675) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid.

Molecular Properties

Compound Name3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid
PubChem CID174644675
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)CC(=O)NCC(O)c1ccccc1
InChIInChI=1S/C15H19NO6/c17-12(11-4-2-1-3-5-11)9-16-13(18)6-10(7-14(19)20)8-15(21)22/h1-5,10,12,17H,6-9H2,(H,16,18)(H,19,20)(H,21,22)
InChIKeyAKXZAWMJLJMCDG-UHFFFAOYSA-N
XLogP0.79
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569219
3-amino-N-(2-hydroxy-2-phenylethyl)propanamide
CID 43500072
N-[(2S)-2-hydroxy-2-phenylethyl]-3-phenylpropanamide
CID 93032888
N-(2-hydroxy-2-phenylethyl)-2-methoxyacetamide
CID 60654245
3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid
CID 103238121
N-benzyl-3-hydroxy-3-phenylpropanamide
CID 15473661
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
(2R)-2-hydroxy-N-[(2S)-2-hydroxy-2-phenylethyl]-2-phenylacetamide
CID 102071059
2-(2-aminophenyl)-N-(2-hydroxy-2-phenylethyl)acetamide
CID 43498529
N-[(2R)-2-hydroxy-2-phenylethyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 40978744
N-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 43416331
2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 43391360

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid?
The IUPAC name of 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid (CID 174644675) is 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid.
What is the SMILES notation for 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid?
The canonical SMILES for 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid is O=C(O)CC(CC(=O)O)CC(=O)NCC(O)c1ccccc1.
What is the InChIKey of 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid?
The InChIKey is AKXZAWMJLJMCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c17-12(11-4-2-1-3-5-11)9-16-13(18)6-10(7-14(19)20)8-15(21)22/h1-5,10,12,17H,6-9H2,(H,16,18)(H,19,20)(H,21,22).
What are the key properties of 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid?
3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid has a molecular weight of 309.32 g/mol, XLogP of 0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid is sourced from PubChem (CID 174644675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).