3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid

C11H20N2O4 — CID 60832281

IUPAC3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid
SMILESCC(=O)NCCC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C11H20N2O4/c1-8(2)13(7-5-11(16)17)10(15)4-6-12-9(3)14/h8H,4-7H2,1-3H3,(H,12,14)(H,16,17)
InChIKeyJMBBQWSOWFICBF-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.22
Rot. Bonds7

About 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid

3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid (PubChem CID 60832281) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid
PubChem CID60832281
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid
SMILESCC(=O)NCCC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C11H20N2O4/c1-8(2)13(7-5-11(16)17)10(15)4-6-12-9(3)14/h8H,4-7H2,1-3H3,(H,12,14)(H,16,17)
InChIKeyJMBBQWSOWFICBF-UHFFFAOYSA-N
XLogP0.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid
CID 60831935
6-acetamido-N-(2-hydroxyethyl)-N-propan-2-ylhexanamide
CID 43573628
2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 119198365
3-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]propanoic acid
CID 82011216
3-[(2-methoxyacetyl)-propan-2-ylamino]propanoic acid
CID 61276954
3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid
CID 120520184
3-[2-acetamidoethyl(2-methylpropyl)amino]propanoic acid
CID 82328942
3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 64611407
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid
CID 120520047
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
2-[propan-2-yl-[3-(propan-2-ylamino)propanoyl]amino]acetic acid
CID 61162403

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid (CID 60832281) is 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid is CC(=O)NCCC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid?
The InChIKey is JMBBQWSOWFICBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-8(2)13(7-5-11(16)17)10(15)4-6-12-9(3)14/h8H,4-7H2,1-3H3,(H,12,14)(H,16,17).
What are the key properties of 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid?
3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60832281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).