methyl (2S)-2-acetamido-3-hydroxypropanoate

C6H11NO4 — CID 7010549

IUPACmethyl (2S)-2-acetamido-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(C)=O
InChIInChI=1S/C6H11NO4/c1-4(9)7-5(3-8)6(10)11-2/h5,8H,3H2,1-2H3,(H,7,9)/t5-/m0/s1
InChIKeyONUNDAQVOOLWTH-YFKPBYRVSA-N
MW161.16 g/mol
LogP-1.34
Rot. Bonds3

About methyl (2S)-2-acetamido-3-hydroxypropanoate

methyl (2S)-2-acetamido-3-hydroxypropanoate (PubChem CID 7010549) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-hydroxypropanoate
PubChem CID7010549
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Namemethyl (2S)-2-acetamido-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(C)=O
InChIInChI=1S/C6H11NO4/c1-4(9)7-5(3-8)6(10)11-2/h5,8H,3H2,1-2H3,(H,7,9)/t5-/m0/s1
InChIKeyONUNDAQVOOLWTH-YFKPBYRVSA-N
XLogP-1.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-hydroxypropanoate (CID 7010549) is methyl (2S)-2-acetamido-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-hydroxypropanoate?
The InChIKey is ONUNDAQVOOLWTH-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO4/c1-4(9)7-5(3-8)6(10)11-2/h5,8H,3H2,1-2H3,(H,7,9)/t5-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-hydroxypropanoate?
methyl (2S)-2-acetamido-3-hydroxypropanoate has a molecular weight of 161.16 g/mol, XLogP of -1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-hydroxypropanoate is sourced from PubChem (CID 7010549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).