dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate

C11H19NO6 — CID 42100929

IUPACdimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate
SMILESCOCCN(C(C)=O)[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H19NO6/c1-8(13)12(5-6-16-2)9(11(15)18-4)7-10(14)17-3/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyIOODETPBTKPHGO-VIFPVBQESA-N
MW261.27 g/mol
LogP-0.41
Rot. Bonds7

About dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate

dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate (PubChem CID 42100929) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate
PubChem CID42100929
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Namedimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate
SMILESCOCCN(C(C)=O)[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H19NO6/c1-8(13)12(5-6-16-2)9(11(15)18-4)7-10(14)17-3/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyIOODETPBTKPHGO-VIFPVBQESA-N
XLogP-0.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl acetyl aspartate
CID 11806500
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
Dimethyl 2-(4-(ethoxycarbonyl)piperazin-1-yl)succinate
CID 16462813
Dimethyl 2-acetamidobutanedioate
CID 538799
Diethyl 2-acetamidosuccinate
CID 575672
dimethyl 2-(N-formyl-methylamino)butane-1,4-dioate
CID 14345272
N-acetyl-2,3-bismethoxycarbonylaziridine
CID 15342765
N,N-diethyl-d,l-aspartic acid dimethyl ester
CID 18801788
Butanedioic acid,2-(1-aziridinyl)-, 1,4-diethyl ester
CID 229933
Dimethyl 2-(propanoylamino)butanedioate
CID 20616547
Diethyl 2-(dimethylamino)butanedioate
CID 85816862
Dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate
CID 546646

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate (CID 42100929) is dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate is COCCN(C(C)=O)[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate?
The InChIKey is IOODETPBTKPHGO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO6/c1-8(13)12(5-6-16-2)9(11(15)18-4)7-10(14)17-3/h9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate?
dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate has a molecular weight of 261.27 g/mol, XLogP of -0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[acetyl(2-methoxyethyl)amino]butanedioate is sourced from PubChem (CID 42100929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).