prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid

C17H24N2O4 — CID 88755861

IUPACprop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid
SMILESC#CCOC(=O)CN.Cc1ccc(C)c(N[C@@H](C)C(=O)O)c1C
InChIInChI=1S/C12H17NO2.C5H7NO2/c1-7-5-6-8(2)11(9(7)3)13-10(4)12(14)15;1-2-3-8-5(7)4-6/h5-6,10,13H,1-4H3,(H,14,15);1H,3-4,6H2/t10-;/m0./s1
InChIKeyUAROBUCTZRPCKY-PPHPATTJSA-N
MW320.39 g/mol
LogP1.62
Rot. Bonds5

About prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid

prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid (PubChem CID 88755861) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid.

Molecular Properties

Compound Nameprop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid
PubChem CID88755861
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameprop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid
SMILESC#CCOC(=O)CN.Cc1ccc(C)c(N[C@@H](C)C(=O)O)c1C
InChIInChI=1S/C12H17NO2.C5H7NO2/c1-7-5-6-8(2)11(9(7)3)13-10(4)12(14)15;1-2-3-8-5(7)4-6/h5-6,10,13H,1-4H3,(H,14,15);1H,3-4,6H2/t10-;/m0./s1
InChIKeyUAROBUCTZRPCKY-PPHPATTJSA-N
XLogP1.62
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid?
The IUPAC name of prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid (CID 88755861) is prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid.
What is the SMILES notation for prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid?
The canonical SMILES for prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid is C#CCOC(=O)CN.Cc1ccc(C)c(N[C@@H](C)C(=O)O)c1C.
What is the InChIKey of prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid?
The InChIKey is UAROBUCTZRPCKY-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17NO2.C5H7NO2/c1-7-5-6-8(2)11(9(7)3)13-10(4)12(14)15;1-2-3-8-5(7)4-6/h5-6,10,13H,1-4H3,(H,14,15);1H,3-4,6H2/t10-;/m0./s1.
What are the key properties of prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid?
prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid is sourced from PubChem (CID 88755861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).