methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate

C8H13N3O4 — CID 170970328

IUPACmethyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate
SMILES[H]/N=C/C(=C\N)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C8H13N3O4/c1-15-8(14)6(4-12)11-7(13)5(2-9)3-10/h2-3,6,9,12H,4,10H2,1H3,(H,11,13)/b5-3+,9-2+
InChIKeyIMSAVLXPVHDGHU-DWKHBCKMSA-N
MW215.21 g/mol
LogP-1.87
Rot. Bonds5

About methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate

methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 170970328) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID170970328
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Namemethyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate
SMILES[H]/N=C/C(=C\N)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C8H13N3O4/c1-15-8(14)6(4-12)11-7(13)5(2-9)3-10/h2-3,6,9,12H,4,10H2,1H3,(H,11,13)/b5-3+,9-2+
InChIKeyIMSAVLXPVHDGHU-DWKHBCKMSA-N
XLogP-1.87
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoate
CID 101525312
methyl 3-hydroxy-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanoate
CID 43623544
ethyl (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoate
CID 101525310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate (CID 170970328) is methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate is [H]/N=C/C(=C\N)C(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is IMSAVLXPVHDGHU-DWKHBCKMSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-15-8(14)6(4-12)11-7(13)5(2-9)3-10/h2-3,6,9,12H,4,10H2,1H3,(H,11,13)/b5-3+,9-2+.
What are the key properties of methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate?
methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 215.21 g/mol, XLogP of -1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-amino-2-methanimidoylprop-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 170970328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).