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

C8H14N2O2 — CID 60838486

IUPAC3-[cyanomethyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CC#N)CCC(=O)O
InChIInChI=1S/C8H14N2O2/c1-7(2)10(6-4-9)5-3-8(11)12/h7H,3,5-6H2,1-2H3,(H,11,12)
InChIKeyYNVUTWXBYRYCDM-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.70
Rot. Bonds5

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

3-[cyanomethyl(propan-2-yl)amino]propanoic acid (PubChem CID 60838486) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-[cyanomethyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyanomethyl(propan-2-yl)amino]propanoic acid
PubChem CID60838486
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3-[cyanomethyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CC#N)CCC(=O)O
InChIInChI=1S/C8H14N2O2/c1-7(2)10(6-4-9)5-3-8(11)12/h7H,3,5-6H2,1-2H3,(H,11,12)
InChIKeyYNVUTWXBYRYCDM-UHFFFAOYSA-N
XLogP0.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyanomethyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[cyanomethyl(propan-2-yl)amino]propanoic acid (CID 60838486) is 3-[cyanomethyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[cyanomethyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[cyanomethyl(propan-2-yl)amino]propanoic acid is CC(C)N(CC#N)CCC(=O)O.
What is the InChIKey of 3-[cyanomethyl(propan-2-yl)amino]propanoic acid?
The InChIKey is YNVUTWXBYRYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-7(2)10(6-4-9)5-3-8(11)12/h7H,3,5-6H2,1-2H3,(H,11,12).
What are the key properties of 3-[cyanomethyl(propan-2-yl)amino]propanoic acid?
3-[cyanomethyl(propan-2-yl)amino]propanoic acid has a molecular weight of 170.21 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyanomethyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60838486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).