4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid

C10H17N3O3 — CID 63228312

IUPAC4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
SMILESCC(CC#N)N(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17N3O3/c1-8(5-6-11)13(2)10(16)12-7-3-4-9(14)15/h8H,3-5,7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyVPFDDDUZGIIXRD-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.79
Rot. Bonds6

About 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid

4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid (PubChem CID 63228312) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
PubChem CID63228312
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
SMILESCC(CC#N)N(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17N3O3/c1-8(5-6-11)13(2)10(16)12-7-3-4-9(14)15/h8H,3-5,7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyVPFDDDUZGIIXRD-UHFFFAOYSA-N
XLogP0.79
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid (CID 63228312) is 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid is CC(CC#N)N(C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
The InChIKey is VPFDDDUZGIIXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-8(5-6-11)13(2)10(16)12-7-3-4-9(14)15/h8H,3-5,7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 63228312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).