2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate

C9H19NO4 — CID 107837701

IUPAC2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate
SMILESCC(C)COCCOC(=O)[C@@H](O)CN
InChIInChI=1S/C9H19NO4/c1-7(2)6-13-3-4-14-9(12)8(11)5-10/h7-8,11H,3-6,10H2,1-2H3/t8-/m0/s1
InChIKeyLWGTVSXCBHULJA-QMMMGPOBSA-N
MW205.25 g/mol
LogP-0.48
Rot. Bonds7

About 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate

2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate (PubChem CID 107837701) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate
PubChem CID107837701
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate
SMILESCC(C)COCCOC(=O)[C@@H](O)CN
InChIInChI=1S/C9H19NO4/c1-7(2)6-13-3-4-14-9(12)8(11)5-10/h7-8,11H,3-6,10H2,1-2H3/t8-/m0/s1
InChIKeyLWGTVSXCBHULJA-QMMMGPOBSA-N
XLogP-0.48
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate (CID 107837701) is 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate is CC(C)COCCOC(=O)[C@@H](O)CN.
What is the InChIKey of 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate?
The InChIKey is LWGTVSXCBHULJA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO4/c1-7(2)6-13-3-4-14-9(12)8(11)5-10/h7-8,11H,3-6,10H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate?
2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate has a molecular weight of 205.25 g/mol, XLogP of -0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate is sourced from PubChem (CID 107837701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).