methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate

C19H34N4O8 — CID 157086326

IUPACmethyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate
SMILESCOC(=O)CCN.COC(=O)CCN.COC(=O)CN.NCC(=O)Oc1ccccc1
InChIInChI=1S/C8H9NO2.2C4H9NO2.C3H7NO2/c9-6-8(10)11-7-4-2-1-3-5-7;2*1-7-4(6)2-3-5;1-6-3(5)2-4/h1-5H,6,9H2;2*2-3,5H2,1H3;2,4H2,1H3
InChIKeyAECXMOFSXOEIRE-UHFFFAOYSA-N
MW446.50 g/mol
LogP-1.31
Rot. Bonds7

About methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate

methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate (PubChem CID 157086326) has the molecular formula C19H34N4O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate.

Molecular Properties

Compound Namemethyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate
PubChem CID157086326
Molecular FormulaC19H34N4O8
Molecular Weight446.50 g/mol
Exact Mass446.24
IUPAC Namemethyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate
SMILESCOC(=O)CCN.COC(=O)CCN.COC(=O)CN.NCC(=O)Oc1ccccc1
InChIInChI=1S/C8H9NO2.2C4H9NO2.C3H7NO2/c9-6-8(10)11-7-4-2-1-3-5-7;2*1-7-4(6)2-3-5;1-6-3(5)2-4/h1-5H,6,9H2;2*2-3,5H2,1H3;2,4H2,1H3
InChIKeyAECXMOFSXOEIRE-UHFFFAOYSA-N
XLogP-1.31
TPSA209.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-aminopropanoate;hydrochloride
CID 67243612
(4-phenoxyphenyl) 3-aminopropanoate
CID 94272044
phenyl 4-aminobutanoate
CID 54753951
phenyl 6-aminohexanoate
CID 67610552
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
phenyl butanoate
CID 20354
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
(4-benzoylphenyl) 2-aminoacetate
CID 174837870
(3-methylphenyl) 3-aminopropanoate
CID 82111471
diphenyl nonanedioate
CID 18428919
phenyl 4-fluorobutanoate
CID 58272686

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate?
The IUPAC name of methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate (CID 157086326) is methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate.
What is the SMILES notation for methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate?
The canonical SMILES for methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate is COC(=O)CCN.COC(=O)CCN.COC(=O)CN.NCC(=O)Oc1ccccc1.
What is the InChIKey of methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate?
The InChIKey is AECXMOFSXOEIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.2C4H9NO2.C3H7NO2/c9-6-8(10)11-7-4-2-1-3-5-7;2*1-7-4(6)2-3-5;1-6-3(5)2-4/h1-5H,6,9H2;2*2-3,5H2,1H3;2,4H2,1H3.
What are the key properties of methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate?
methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate has a molecular weight of 446.50 g/mol, XLogP of -1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate is sourced from PubChem (CID 157086326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).