diethyl (2S)-2-(2-methylpropanoylamino)butanedioate

C12H21NO5 — CID 59038083

IUPACdiethyl (2S)-2-(2-methylpropanoylamino)butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-5-17-10(14)7-9(12(16)18-6-2)13-11(15)8(3)4/h8-9H,5-7H2,1-4H3,(H,13,15)/t9-/m0/s1
InChIKeyYQHMKORNODOQSN-VIFPVBQESA-N
MW259.30 g/mol
LogP0.64
Rot. Bonds7

About diethyl (2S)-2-(2-methylpropanoylamino)butanedioate

diethyl (2S)-2-(2-methylpropanoylamino)butanedioate (PubChem CID 59038083) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is diethyl (2S)-2-(2-methylpropanoylamino)butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(2-methylpropanoylamino)butanedioate
PubChem CID59038083
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namediethyl (2S)-2-(2-methylpropanoylamino)butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-5-17-10(14)7-9(12(16)18-6-2)13-11(15)8(3)4/h8-9H,5-7H2,1-4H3,(H,13,15)/t9-/m0/s1
InChIKeyYQHMKORNODOQSN-VIFPVBQESA-N
XLogP0.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
CID 59016112
diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate
CID 101451173
ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
CID 145289262
diethyl 2-[(2-chloroacetyl)amino]butanedioate
CID 78069321
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
1-O-ethyl 4-O-propyl 2-[(2-hydroxyacetyl)amino]butanedioate
CID 129308263
diethyl 2-(4-acetyloxybutanoylamino)butanedioate
CID 58975704
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
ethyl 2-methylpropanoate;2-methylpropanehydrazide
CID 159155209
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(2-methylpropanoylamino)butanedioate?
The IUPAC name of diethyl (2S)-2-(2-methylpropanoylamino)butanedioate (CID 59038083) is diethyl (2S)-2-(2-methylpropanoylamino)butanedioate.
What is the SMILES notation for diethyl (2S)-2-(2-methylpropanoylamino)butanedioate?
The canonical SMILES for diethyl (2S)-2-(2-methylpropanoylamino)butanedioate is CCOC(=O)C[C@H](NC(=O)C(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(2-methylpropanoylamino)butanedioate?
The InChIKey is YQHMKORNODOQSN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-17-10(14)7-9(12(16)18-6-2)13-11(15)8(3)4/h8-9H,5-7H2,1-4H3,(H,13,15)/t9-/m0/s1.
What are the key properties of diethyl (2S)-2-(2-methylpropanoylamino)butanedioate?
diethyl (2S)-2-(2-methylpropanoylamino)butanedioate has a molecular weight of 259.30 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(2-methylpropanoylamino)butanedioate is sourced from PubChem (CID 59038083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).