4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C14H24N2O7 — CID 19082792

IUPAC4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCCOC(=O)CN(C)C(=O)C(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O7/c1-6-22-11(19)8-16(5)12(20)9(7-10(17)18)15-13(21)23-14(2,3)4/h9H,6-8H2,1-5H3,(H,15,21)(H,17,18)
InChIKeyPHFYIZSSFKCHPH-UHFFFAOYSA-N
MW332.35 g/mol
LogP0.38
Rot. Bonds7

About 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 19082792) has the molecular formula C14H24N2O7 and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID19082792
Molecular FormulaC14H24N2O7
Molecular Weight332.35 g/mol
Exact Mass332.16
IUPAC Name4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCCOC(=O)CN(C)C(=O)C(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O7/c1-6-22-11(19)8-16(5)12(20)9(7-10(17)18)15-13(21)23-14(2,3)4/h9H,6-8H2,1-5H3,(H,15,21)(H,17,18)
InChIKeyPHFYIZSSFKCHPH-UHFFFAOYSA-N
XLogP0.38
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 19082792) is 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CCOC(=O)CN(C)C(=O)C(CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is PHFYIZSSFKCHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O7/c1-6-22-11(19)8-16(5)12(20)9(7-10(17)18)15-13(21)23-14(2,3)4/h9H,6-8H2,1-5H3,(H,15,21)(H,17,18).
What are the key properties of 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 332.35 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 19082792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).