ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate

C18H30N4O11 — CID 101466213

IUPACethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate
SMILESCCOC(=O)NN(C(=O)OCC)C(C(C)=O)(C(=O)OCC)N(NC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H30N4O11/c1-7-29-13(24)18(12(6)23,21(16(27)32-10-4)19-14(25)30-8-2)22(17(28)33-11-5)20-15(26)31-9-3/h7-11H2,1-6H3,(H,19,25)(H,20,26)
InChIKeyUGGFUYFAZBXHPD-UHFFFAOYSA-N
MW478.46 g/mol
LogP1.07
Rot. Bonds9

About ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate

ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate (PubChem CID 101466213) has the molecular formula C18H30N4O11 and a molecular weight of 478.46 g/mol. Its IUPAC name is ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate
PubChem CID101466213
Molecular FormulaC18H30N4O11
Molecular Weight478.46 g/mol
Exact Mass478.19
IUPAC Nameethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate
SMILESCCOC(=O)NN(C(=O)OCC)C(C(C)=O)(C(=O)OCC)N(NC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H30N4O11/c1-7-29-13(24)18(12(6)23,21(16(27)32-10-4)19-14(25)30-8-2)22(17(28)33-11-5)20-15(26)31-9-3/h7-11H2,1-6H3,(H,19,25)(H,20,26)
InChIKeyUGGFUYFAZBXHPD-UHFFFAOYSA-N
XLogP1.07
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-(2-methyl-3-oxopentan-2-yl)carbamate
CID 11254332
ethyl N-(ethoxycarbonylamino)-N-(2-phenylpropan-2-yl)carbamate
CID 71506938
ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate
CID 87865362
(2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-phenylpropanoic acid
CID 134841276
ethyl N-[acetyl(methyl)amino]carbamate
CID 175377387
ethyl N-(ethoxycarbonylamino)-N-[(2R)-3-oxobutan-2-yl]carbamate
CID 101184961
ethyl N-(ethoxycarbonylamino)-N-(1-oxo-2-phenylpropan-2-yl)carbamate
CID 102159157
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl N-(ethoxycarbonylamino)-N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 135056008
methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate
CID 16726971
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate
CID 101124437

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate?
The IUPAC name of ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate (CID 101466213) is ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate is CCOC(=O)NN(C(=O)OCC)C(C(C)=O)(C(=O)OCC)N(NC(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate?
The InChIKey is UGGFUYFAZBXHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O11/c1-7-29-13(24)18(12(6)23,21(16(27)32-10-4)19-14(25)30-8-2)22(17(28)33-11-5)20-15(26)31-9-3/h7-11H2,1-6H3,(H,19,25)(H,20,26).
What are the key properties of ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate?
ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate has a molecular weight of 478.46 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate is sourced from PubChem (CID 101466213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).