methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate

C16H31N3O4 — CID 10449269

IUPACmethyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate
SMILESCCN(CC)C(=O)C(CC(=O)OC)N(C(=O)NC(C)C)C(C)C
InChIInChI=1S/C16H31N3O4/c1-8-18(9-2)15(21)13(10-14(20)23-7)19(12(5)6)16(22)17-11(3)4/h11-13H,8-10H2,1-7H3,(H,17,22)
InChIKeyMCIXAHSDSJLJBY-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.61
Rot. Bonds8

About methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate

methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate (PubChem CID 10449269) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate
PubChem CID10449269
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Namemethyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate
SMILESCCN(CC)C(=O)C(CC(=O)OC)N(C(=O)NC(C)C)C(C)C
InChIInChI=1S/C16H31N3O4/c1-8-18(9-2)15(21)13(10-14(20)23-7)19(12(5)6)16(22)17-11(3)4/h11-13H,8-10H2,1-7H3,(H,17,22)
InChIKeyMCIXAHSDSJLJBY-UHFFFAOYSA-N
XLogP1.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate?
The IUPAC name of methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate (CID 10449269) is methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate.
What is the SMILES notation for methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate?
The canonical SMILES for methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate is CCN(CC)C(=O)C(CC(=O)OC)N(C(=O)NC(C)C)C(C)C.
What is the InChIKey of methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate?
The InChIKey is MCIXAHSDSJLJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-8-18(9-2)15(21)13(10-14(20)23-7)19(12(5)6)16(22)17-11(3)4/h11-13H,8-10H2,1-7H3,(H,17,22).
What are the key properties of methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate?
methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate has a molecular weight of 329.44 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate is sourced from PubChem (CID 10449269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).