methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate

C17H25N3O4 — CID 120502747

IUPACmethyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C(C)C(C)N
InChIInChI=1S/C17H25N3O4/c1-11(12(2)18)16(21)19-15-5-4-13(10-14(15)17(22)23-3)20-6-8-24-9-7-20/h4-5,10-12H,6-9,18H2,1-3H3,(H,19,21)
InChIKeyHUMSFHMMPTYOOA-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate

methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate (PubChem CID 120502747) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate
PubChem CID120502747
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C(C)C(C)N
InChIInChI=1S/C17H25N3O4/c1-11(12(2)18)16(21)19-15-5-4-13(10-14(15)17(22)23-3)20-6-8-24-9-7-20/h4-5,10-12H,6-9,18H2,1-3H3,(H,19,21)
InChIKeyHUMSFHMMPTYOOA-UHFFFAOYSA-N
XLogP1.23
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate?
The IUPAC name of methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate (CID 120502747) is methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate is COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C(C)C(C)N.
What is the InChIKey of methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate?
The InChIKey is HUMSFHMMPTYOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(12(2)18)16(21)19-15-5-4-13(10-14(15)17(22)23-3)20-6-8-24-9-7-20/h4-5,10-12H,6-9,18H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate?
methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate has a molecular weight of 335.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 120502747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).