methyl (2S)-2-anilino-3-methylbutanoate

C12H17NO2 — CID 102102519

IUPACmethyl (2S)-2-anilino-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1ccccc1)C(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)11(12(14)15-3)13-10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t11-/m0/s1
InChIKeyIVVVXRUYXUQIHQ-NSHDSACASA-N
MW207.27 g/mol
LogP2.30
Rot. Bonds4

About methyl (2S)-2-anilino-3-methylbutanoate

methyl (2S)-2-anilino-3-methylbutanoate (PubChem CID 102102519) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl (2S)-2-anilino-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-anilino-3-methylbutanoate
PubChem CID102102519
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl (2S)-2-anilino-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1ccccc1)C(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)11(12(14)15-3)13-10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t11-/m0/s1
InChIKeyIVVVXRUYXUQIHQ-NSHDSACASA-N
XLogP2.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-anilino-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-anilino-3-methylbutanoate (CID 102102519) is methyl (2S)-2-anilino-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-anilino-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-anilino-3-methylbutanoate is COC(=O)[C@@H](Nc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-anilino-3-methylbutanoate?
The InChIKey is IVVVXRUYXUQIHQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)11(12(14)15-3)13-10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-anilino-3-methylbutanoate?
methyl (2S)-2-anilino-3-methylbutanoate has a molecular weight of 207.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-anilino-3-methylbutanoate is sourced from PubChem (CID 102102519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).