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

C13H25NO3 — CID 120520184

IUPAC3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid
SMILESCCC(CC)CC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H25NO3/c1-5-11(6-2)9-12(15)14(10(3)4)8-7-13(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyRMYBEJXXFAUUID-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.52
Rot. Bonds8

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

3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid (PubChem CID 120520184) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid
PubChem CID120520184
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid
SMILESCCC(CC)CC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H25NO3/c1-5-11(6-2)9-12(15)14(10(3)4)8-7-13(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyRMYBEJXXFAUUID-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-ethylpentanoyl(methyl)amino]propanoic acid
CID 119362677
3-[(2-methoxyacetyl)-propan-2-ylamino]propanoic acid
CID 61276954
3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
CID 60831611
4-[3-ethylpentanoyl(methyl)amino]butanoic acid
CID 119347002
3-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]propanoic acid
CID 82011216
4-[3-aminobutanoyl(propan-2-yl)amino]butanoic acid
CID 61160723
3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid
CID 60832281
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61199676
3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 64611407
3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid
CID 83020290
3-ethylhexanedioic acid
CID 18477236

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid (CID 120520184) is 3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid is CCC(CC)CC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid?
The InChIKey is RMYBEJXXFAUUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-11(6-2)9-12(15)14(10(3)4)8-7-13(16)17/h10-11H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid?
3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 120520184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).