dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate

C8H14N2O5 — CID 54389865

IUPACdimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)CN)C(=O)OC
InChIInChI=1S/C8H14N2O5/c1-14-7(12)3-5(8(13)15-2)10-6(11)4-9/h5H,3-4,9H2,1-2H3,(H,10,11)/t5-/m0/s1
InChIKeyVFWDKDRADQCDDM-YFKPBYRVSA-N
MW218.21 g/mol
LogP-1.83
Rot. Bonds5

About dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate

dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate (PubChem CID 54389865) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
PubChem CID54389865
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Namedimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)CN)C(=O)OC
InChIInChI=1S/C8H14N2O5/c1-14-7(12)3-5(8(13)15-2)10-6(11)4-9/h5H,3-4,9H2,1-2H3,(H,10,11)/t5-/m0/s1
InChIKeyVFWDKDRADQCDDM-YFKPBYRVSA-N
XLogP-1.83
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
CID 57341762
methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate
CID 20508335
dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride
CID 119768777
dimethyl 2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]butanedioate;hydrochloride
CID 119768790
methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate
CID 144633328
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 103870495
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate
CID 119938524
methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride
CID 56602106
dimethyl 2-(3-trimethoxysilylpropylamino)butanedioate
CID 19598212

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate (CID 54389865) is dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate is COC(=O)C[C@H](NC(=O)CN)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate?
The InChIKey is VFWDKDRADQCDDM-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-14-7(12)3-5(8(13)15-2)10-6(11)4-9/h5H,3-4,9H2,1-2H3,(H,10,11)/t5-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate?
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate has a molecular weight of 218.21 g/mol, XLogP of -1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate is sourced from PubChem (CID 54389865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).