methyl (2S)-2-amino-4-propan-2-yloxybutanoate

C8H17NO3 — CID 94979693

IUPACmethyl (2S)-2-amino-4-propan-2-yloxybutanoate
SMILESCOC(=O)[C@@H](N)CCOC(C)C
InChIInChI=1S/C8H17NO3/c1-6(2)12-5-4-7(9)8(10)11-3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1
InChIKeyWGUUMOLIOYHOJK-ZETCQYMHSA-N
MW175.23 g/mol
LogP0.30
Rot. Bonds5

About methyl (2S)-2-amino-4-propan-2-yloxybutanoate

methyl (2S)-2-amino-4-propan-2-yloxybutanoate (PubChem CID 94979693) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-propan-2-yloxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-propan-2-yloxybutanoate
PubChem CID94979693
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Namemethyl (2S)-2-amino-4-propan-2-yloxybutanoate
SMILESCOC(=O)[C@@H](N)CCOC(C)C
InChIInChI=1S/C8H17NO3/c1-6(2)12-5-4-7(9)8(10)11-3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1
InChIKeyWGUUMOLIOYHOJK-ZETCQYMHSA-N
XLogP0.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-propan-2-yloxybutanoate?
The IUPAC name of methyl (2S)-2-amino-4-propan-2-yloxybutanoate (CID 94979693) is methyl (2S)-2-amino-4-propan-2-yloxybutanoate.
What is the SMILES notation for methyl (2S)-2-amino-4-propan-2-yloxybutanoate?
The canonical SMILES for methyl (2S)-2-amino-4-propan-2-yloxybutanoate is COC(=O)[C@@H](N)CCOC(C)C.
What is the InChIKey of methyl (2S)-2-amino-4-propan-2-yloxybutanoate?
The InChIKey is WGUUMOLIOYHOJK-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO3/c1-6(2)12-5-4-7(9)8(10)11-3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4-propan-2-yloxybutanoate?
methyl (2S)-2-amino-4-propan-2-yloxybutanoate has a molecular weight of 175.23 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-propan-2-yloxybutanoate is sourced from PubChem (CID 94979693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).