2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid

C9H16N2O2 — CID 173381933

IUPAC2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid
SMILES[C-]#[N+]C(C)C(C)NC(C)(C)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-6(10-5)7(2)11-9(3,4)8(12)13/h6-7,11H,1-4H3,(H,12,13)
InChIKeyTUEUTCCGBVYDOT-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.14
Rot. Bonds4

About 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid

2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid (PubChem CID 173381933) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid
PubChem CID173381933
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid
SMILES[C-]#[N+]C(C)C(C)NC(C)(C)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-6(10-5)7(2)11-9(3,4)8(12)13/h6-7,11H,1-4H3,(H,12,13)
InChIKeyTUEUTCCGBVYDOT-UHFFFAOYSA-N
XLogP1.14
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid (CID 173381933) is 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid is [C-]#[N+]C(C)C(C)NC(C)(C)C(=O)O.
What is the InChIKey of 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid?
The InChIKey is TUEUTCCGBVYDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-6(10-5)7(2)11-9(3,4)8(12)13/h6-7,11H,1-4H3,(H,12,13).
What are the key properties of 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid?
2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid has a molecular weight of 184.24 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanobutan-2-ylamino)-2-methylpropanoic acid is sourced from PubChem (CID 173381933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).