(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid

C10H18N2O3 — CID 170063644

IUPAC(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](CN(C)C(=O)[C@@H]1CN1)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-6(2)7(10(14)15)5-12(3)9(13)8-4-11-8/h6-8,11H,4-5H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyOCJOTNGJSQGXER-YUMQZZPRSA-N
MW214.26 g/mol
LogP-0.23
Rot. Bonds5

About (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid

(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid (PubChem CID 170063644) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid
PubChem CID170063644
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](CN(C)C(=O)[C@@H]1CN1)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-6(2)7(10(14)15)5-12(3)9(13)8-4-11-8/h6-8,11H,4-5H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyOCJOTNGJSQGXER-YUMQZZPRSA-N
XLogP-0.23
TPSA79.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid (CID 170063644) is (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid is CC(C)[C@H](CN(C)C(=O)[C@@H]1CN1)C(=O)O.
What is the InChIKey of (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid?
The InChIKey is OCJOTNGJSQGXER-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-6(2)7(10(14)15)5-12(3)9(13)8-4-11-8/h6-8,11H,4-5H2,1-3H3,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid?
(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid has a molecular weight of 214.26 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 170063644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).