2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate

C15H25NO7 — CID 134999942

IUPAC2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C15H25NO7/c1-7-21-15(20)12(16-10(6)17)11(13(18)22-8(2)3)14(19)23-9(4)5/h8-9,11-12H,7H2,1-6H3,(H,16,17)
InChIKeyPRNAHHKXADNCII-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.57
Rot. Bonds8

About 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate

2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate (PubChem CID 134999942) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
PubChem CID134999942
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C15H25NO7/c1-7-21-15(20)12(16-10(6)17)11(13(18)22-8(2)3)14(19)23-9(4)5/h8-9,11-12H,7H2,1-6H3,(H,16,17)
InChIKeyPRNAHHKXADNCII-UHFFFAOYSA-N
XLogP0.57
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
N-acetylvaline isopropyl ester
CID 14179079
Methyl (3-methoxy-3-oxopropanoyl)-D-valinate
CID 72706307
1,3-Diethyl 2-(2-methylpropanamido)propanedioate
CID 14964868
Diethyl 2-acetamidosuccinate
CID 575672
Ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate
CID 87468799
Diethyl 2-(3-ethoxy-3-oxopropanamido)malonate
CID 568364
N-Acetylaspartic acid, dibutyl ester
CID 6426994
Propan-2-yl 2-acetamido-3-methylbutanoate
CID 14179077
[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate
CID 10753761
Triethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 25068288
N-3-methylbutanoyl-O-2-methylbutanoyl-l-serine methyl ester
CID 46189364

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
The IUPAC name of 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate (CID 134999942) is 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
The canonical SMILES for 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate is CCOC(=O)C(NC(C)=O)C(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
The InChIKey is PRNAHHKXADNCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7/c1-7-21-15(20)12(16-10(6)17)11(13(18)22-8(2)3)14(19)23-9(4)5/h8-9,11-12H,7H2,1-6H3,(H,16,17).
What are the key properties of 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate has a molecular weight of 331.37 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate is sourced from PubChem (CID 134999942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).