dimethyl (2S)-2-acetamidopentanedioate

C9H15NO5 — CID 11298902

IUPACdimethyl (2S)-2-acetamidopentanedioate
SMILESCOC(=O)CC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-6(11)10-7(9(13)15-3)4-5-8(12)14-2/h7H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyKAUXXCKARJMDIG-ZETCQYMHSA-N
MW217.22 g/mol
LogP-0.38
Rot. Bonds5

About dimethyl (2S)-2-acetamidopentanedioate

dimethyl (2S)-2-acetamidopentanedioate (PubChem CID 11298902) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is dimethyl (2S)-2-acetamidopentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-acetamidopentanedioate
PubChem CID11298902
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namedimethyl (2S)-2-acetamidopentanedioate
SMILESCOC(=O)CC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-6(11)10-7(9(13)15-3)4-5-8(12)14-2/h7H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyKAUXXCKARJMDIG-ZETCQYMHSA-N
XLogP-0.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-acetyl-L-glutamic acid
CID 70914
N-acetylglutamic acid
CID 185
N-acetyl-L-glutamate(2-)
CID 1549099
L-alanyl-L-glutamate(1-)
CID 7006474
N-(3-carboxylatopropanoyl)-L-glutamate(3-)
CID 25244383
Methyl (S)-2,5-dioxooxazolidine-4-propionate
CID 102666
Dimethyl N-(tert-Butoxycarbonyl)-L-glutamate
CID 2734644
2-Acetamido-5-oxopentanoate
CID 6857435
L-Alanyl-D-glutamate
CID 25203551
N-Acetyl-D-glutamic acid
CID 1560015
2-[4-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-butyrylamino]-pentanedioic acid diethyl ester
CID 3104533
2-[5-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-pentanoylamino]-pentanedioic acid diethyl ester
CID 3104534

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-acetamidopentanedioate?
The IUPAC name of dimethyl (2S)-2-acetamidopentanedioate (CID 11298902) is dimethyl (2S)-2-acetamidopentanedioate.
What is the SMILES notation for dimethyl (2S)-2-acetamidopentanedioate?
The canonical SMILES for dimethyl (2S)-2-acetamidopentanedioate is COC(=O)CC[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-acetamidopentanedioate?
The InChIKey is KAUXXCKARJMDIG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO5/c1-6(11)10-7(9(13)15-3)4-5-8(12)14-2/h7H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1.
What are the key properties of dimethyl (2S)-2-acetamidopentanedioate?
dimethyl (2S)-2-acetamidopentanedioate has a molecular weight of 217.22 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-acetamidopentanedioate is sourced from PubChem (CID 11298902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).