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

C14H23N2O7- — CID 19082791

IUPAC4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
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)/p-1
InChIKeyPHFYIZSSFKCHPH-UHFFFAOYSA-M
MW331.35 g/mol
LogP-0.96
Rot. Bonds7

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

4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 19082791) has the molecular formula C14H23N2O7- and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID19082791
Molecular FormulaC14H23N2O7-
Molecular Weight331.35 g/mol
Exact Mass331.15
IUPAC Name4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
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)/p-1
InChIKeyPHFYIZSSFKCHPH-UHFFFAOYSA-M
XLogP-0.96
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 70057289
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate
CID 12042648
ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 67042434
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
tert-butyl (2R)-4-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57382108
tert-butyl N-[(2R)-1-[[2-(ethylamino)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 47452025
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 19082791) is 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate 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-oxobutanoate?
The InChIKey is PHFYIZSSFKCHPH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 331.35 g/mol, XLogP of -0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-oxobutanoate is sourced from PubChem (CID 19082791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).