3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid

C12H16N2O4 — CID 106174790

IUPAC3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid
SMILESNC(=O)C(O)CNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O4/c13-11(16)10(15)7-14-6-9(12(17)18)8-4-2-1-3-5-8/h1-5,9-10,14-15H,6-7H2,(H2,13,16)(H,17,18)
InChIKeyJUPCZRUNAYVRAB-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.71
Rot. Bonds7

About 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid

3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid (PubChem CID 106174790) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid
PubChem CID106174790
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid
SMILESNC(=O)C(O)CNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O4/c13-11(16)10(15)7-14-6-9(12(17)18)8-4-2-1-3-5-8/h1-5,9-10,14-15H,6-7H2,(H2,13,16)(H,17,18)
InChIKeyJUPCZRUNAYVRAB-UHFFFAOYSA-N
XLogP-0.71
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid
CID 107152190
3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
3-[(2-hydroxy-2-methylpropyl)amino]-2-phenylpropanoic acid
CID 65107456
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
2-phenyl-3-(sulfamoylamino)propanoic acid
CID 114958853
2-hydroxy-3-(2-phenylpropanoylamino)propanamide
CID 107260947
3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid
CID 64912195
3-[3-(2-hydroxyethoxy)propylamino]-2-phenylpropanoic acid
CID 106305496
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
3-(2,2-dimethylhydrazinyl)-2-phenylpropanoic acid
CID 83013948
3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid
CID 65106380

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid (CID 106174790) is 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid is NC(=O)C(O)CNCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid?
The InChIKey is JUPCZRUNAYVRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-11(16)10(15)7-14-6-9(12(17)18)8-4-2-1-3-5-8/h1-5,9-10,14-15H,6-7H2,(H2,13,16)(H,17,18).
What are the key properties of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid?
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 106174790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).