3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid

C14H18N2O4 — CID 119177045

IUPAC3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCNC(=O)Cc1ccccc1
InChIInChI=1S/C14H18N2O4/c17-12(15-9-7-14(19)20)6-8-16-13(18)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyDRWHUZVXYPYKRI-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.33
Rot. Bonds8

About 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid

3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid (PubChem CID 119177045) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid
PubChem CID119177045
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCNC(=O)Cc1ccccc1
InChIInChI=1S/C14H18N2O4/c17-12(15-9-7-14(19)20)6-8-16-13(18)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyDRWHUZVXYPYKRI-UHFFFAOYSA-N
XLogP0.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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2-phenyl-N-[[(2-phenylacetyl)amino]methyl]acetamide
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6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
3-[(5-oxo-5-phenylpentanoyl)amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid (CID 119177045) is 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCNC(=O)Cc1ccccc1.
What is the InChIKey of 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid?
The InChIKey is DRWHUZVXYPYKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-12(15-9-7-14(19)20)6-8-16-13(18)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid?
3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 119177045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).