dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate

C10H15NO5 — CID 11085567

IUPACdimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate
SMILESC=C(C)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO5/c1-6(2)9(13)11-7(10(14)16-4)5-8(12)15-3/h7H,1,5H2,2-4H3,(H,11,13)/t7-/m0/s1
InChIKeyNYHVTMNCZKBVND-ZETCQYMHSA-N
MW229.23 g/mol
LogP-0.22
Rot. Bonds5

About dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate

dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate (PubChem CID 11085567) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate
PubChem CID11085567
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Namedimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate
SMILESC=C(C)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO5/c1-6(2)9(13)11-7(10(14)16-4)5-8(12)15-3/h7H,1,5H2,2-4H3,(H,11,13)/t7-/m0/s1
InChIKeyNYHVTMNCZKBVND-ZETCQYMHSA-N
XLogP-0.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate?
The IUPAC name of dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate (CID 11085567) is dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate is C=C(C)C(=O)N[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate?
The InChIKey is NYHVTMNCZKBVND-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO5/c1-6(2)9(13)11-7(10(14)16-4)5-8(12)15-3/h7H,1,5H2,2-4H3,(H,11,13)/t7-/m0/s1.
What are the key properties of dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate?
dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate has a molecular weight of 229.23 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate is sourced from PubChem (CID 11085567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).