methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate

C11H17N3O6 — CID 156867911

IUPACmethyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate
SMILESC=CC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C11H17N3O6/c1-3-8(16)12-4-9(17)13-5-10(18)14-7(6-15)11(19)20-2/h3,7,15H,1,4-6H2,2H3,(H,12,16)(H,13,17)(H,14,18)/t7-/m0/s1
InChIKeyVZGZSEKOQUFHTO-ZETCQYMHSA-N
MW287.27 g/mol
LogP-2.95
Rot. Bonds8

About methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate (PubChem CID 156867911) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate
PubChem CID156867911
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Namemethyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate
SMILESC=CC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C11H17N3O6/c1-3-8(16)12-4-9(17)13-5-10(18)14-7(6-15)11(19)20-2/h3,7,15H,1,4-6H2,2H3,(H,12,16)(H,13,17)(H,14,18)/t7-/m0/s1
InChIKeyVZGZSEKOQUFHTO-ZETCQYMHSA-N
XLogP-2.95
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-2.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate (CID 156867911) is methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate is C=CC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate?
The InChIKey is VZGZSEKOQUFHTO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-3-8(16)12-4-9(17)13-5-10(18)14-7(6-15)11(19)20-2/h3,7,15H,1,4-6H2,2H3,(H,12,16)(H,13,17)(H,14,18)/t7-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate has a molecular weight of 287.27 g/mol, XLogP of -2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[2-[[2-(prop-2-enoylamino)acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 156867911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).