diethyl (2S)-2-acetamidobutanedioate

C10H17NO5 — CID 11806500

IUPACdiethyl (2S)-2-acetamidobutanedioate
SMILESCCOC(=O)C[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C10H17NO5/c1-4-15-9(13)6-8(11-7(3)12)10(14)16-5-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyXQGDGRNHLJLQOV-QMMMGPOBSA-N
MW231.25 g/mol
LogP0.01
Rot. Bonds6

About diethyl (2S)-2-acetamidobutanedioate

diethyl (2S)-2-acetamidobutanedioate (PubChem CID 11806500) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is diethyl (2S)-2-acetamidobutanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-acetamidobutanedioate
PubChem CID11806500
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Namediethyl (2S)-2-acetamidobutanedioate
SMILESCCOC(=O)C[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C10H17NO5/c1-4-15-9(13)6-8(11-7(3)12)10(14)16-5-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyXQGDGRNHLJLQOV-QMMMGPOBSA-N
XLogP0.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Butyryl-L-homoserine lactone
CID 10130163
N-acetyl-L-aspartate(2-)
CID 2042020
N-(2-oxooxolan-3-yl)acetamide
CID 325257
Pai-2
CID 443433
2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate
CID 10058275
2,3-Dicarbethoxyaziridine
CID 559200
Diisopentyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]succinate
CID 551367
N-(3-Oxobutanoyl)-L-homoserine lactone
CID 10419888
N-(3-Oxobutanoyl)-DL-homoserine lactone
CID 11513882
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
2,3-diethyl (2R,3R)-aziridine-2,3-dicarboxylate
CID 11819790
ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-acetamidobutanedioate?
The IUPAC name of diethyl (2S)-2-acetamidobutanedioate (CID 11806500) is diethyl (2S)-2-acetamidobutanedioate.
What is the SMILES notation for diethyl (2S)-2-acetamidobutanedioate?
The canonical SMILES for diethyl (2S)-2-acetamidobutanedioate is CCOC(=O)C[C@H](NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-acetamidobutanedioate?
The InChIKey is XQGDGRNHLJLQOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO5/c1-4-15-9(13)6-8(11-7(3)12)10(14)16-5-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of diethyl (2S)-2-acetamidobutanedioate?
diethyl (2S)-2-acetamidobutanedioate has a molecular weight of 231.25 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-acetamidobutanedioate is sourced from PubChem (CID 11806500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).