methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate

C9H17NO4 — CID 172869386

IUPACmethyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CC(C)C
InChIInChI=1S/C9H17NO4/c1-6(2)4-8(12)10-7(5-11)9(13)14-3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t7-/m0/s1
InChIKeyHSYLSRXXHQFKSI-ZETCQYMHSA-N
MW203.24 g/mol
LogP-0.32
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate

methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate (PubChem CID 172869386) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate
PubChem CID172869386
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namemethyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CC(C)C
InChIInChI=1S/C9H17NO4/c1-6(2)4-8(12)10-7(5-11)9(13)14-3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t7-/m0/s1
InChIKeyHSYLSRXXHQFKSI-ZETCQYMHSA-N
XLogP-0.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate (CID 172869386) is methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate is COC(=O)[C@H](CO)NC(=O)CC(C)C.
What is the InChIKey of methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate?
The InChIKey is HSYLSRXXHQFKSI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(2)4-8(12)10-7(5-11)9(13)14-3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t7-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate?
methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate has a molecular weight of 203.24 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-(3-methylbutanoylamino)propanoate is sourced from PubChem (CID 172869386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).