ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate

C14H20N2O4 — CID 54698700

IUPACethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CN)c1cc(C)ccc1O
InChIInChI=1S/C14H20N2O4/c1-3-20-14(19)7-11(16-13(18)8-15)10-6-9(2)4-5-12(10)17/h4-6,11,17H,3,7-8,15H2,1-2H3,(H,16,18)
InChIKeyILZAEDUHBGJOMY-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.77
Rot. Bonds6

About ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate

ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate (PubChem CID 54698700) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate
PubChem CID54698700
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nameethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CN)c1cc(C)ccc1O
InChIInChI=1S/C14H20N2O4/c1-3-20-14(19)7-11(16-13(18)8-15)10-6-9(2)4-5-12(10)17/h4-6,11,17H,3,7-8,15H2,1-2H3,(H,16,18)
InChIKeyILZAEDUHBGJOMY-UHFFFAOYSA-N
XLogP0.77
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate (CID 54698700) is ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate is CCOC(=O)CC(NC(=O)CN)c1cc(C)ccc1O.
What is the InChIKey of ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate?
The InChIKey is ILZAEDUHBGJOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-20-14(19)7-11(16-13(18)8-15)10-6-9(2)4-5-12(10)17/h4-6,11,17H,3,7-8,15H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate?
ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate has a molecular weight of 280.32 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 54698700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).