propan-2-yl (2S)-2-amino-3-methylbutanoate

C8H17NO2 — CID 14178474

IUPACpropan-2-yl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C8H17NO2/c1-5(2)7(9)8(10)11-6(3)4/h5-7H,9H2,1-4H3/t7-/m0/s1
InChIKeyGJJLNXZGOBJOFF-ZETCQYMHSA-N
MW159.23 g/mol
LogP0.92
Rot. Bonds3

About propan-2-yl (2S)-2-amino-3-methylbutanoate

propan-2-yl (2S)-2-amino-3-methylbutanoate (PubChem CID 14178474) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is propan-2-yl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-amino-3-methylbutanoate
PubChem CID14178474
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namepropan-2-yl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C8H17NO2/c1-5(2)7(9)8(10)11-6(3)4/h5-7H,9H2,1-4H3/t7-/m0/s1
InChIKeyGJJLNXZGOBJOFF-ZETCQYMHSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-amino-3-methylbutanoate (CID 14178474) is propan-2-yl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-amino-3-methylbutanoate is CC(C)OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of propan-2-yl (2S)-2-amino-3-methylbutanoate?
The InChIKey is GJJLNXZGOBJOFF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2/c1-5(2)7(9)8(10)11-6(3)4/h5-7H,9H2,1-4H3/t7-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-amino-3-methylbutanoate?
propan-2-yl (2S)-2-amino-3-methylbutanoate has a molecular weight of 159.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 14178474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).