2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate

C17H24N2O4 — CID 88764113

IUPAC2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate
SMILESC#CCOC(=O)[C@H](C)Nc1cc(C)cc(C)c1C.NCC(=O)O
InChIInChI=1S/C15H19NO2.C2H5NO2/c1-6-7-18-15(17)13(5)16-14-9-10(2)8-11(3)12(14)4;3-1-2(4)5/h1,8-9,13,16H,7H2,2-5H3;1,3H2,(H,4,5)/t13-;/m0./s1
InChIKeyVWNYUKNDNGVRMY-ZOWNYOTGSA-N
MW320.39 g/mol
LogP1.62
Rot. Bonds5

About 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate

2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate (PubChem CID 88764113) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate.

Molecular Properties

Compound Name2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate
PubChem CID88764113
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate
SMILESC#CCOC(=O)[C@H](C)Nc1cc(C)cc(C)c1C.NCC(=O)O
InChIInChI=1S/C15H19NO2.C2H5NO2/c1-6-7-18-15(17)13(5)16-14-9-10(2)8-11(3)12(14)4;3-1-2(4)5/h1,8-9,13,16H,7H2,2-5H3;1,3H2,(H,4,5)/t13-;/m0./s1
InChIKeyVWNYUKNDNGVRMY-ZOWNYOTGSA-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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Related Compounds

2-aminoacetic acid;prop-2-ynyl (2S)-2-(2-propan-2-ylanilino)propanoate
CID 88764200
prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate
CID 54485034
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate
CID 70565977
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate
CID 70567745
2-aminoacetic acid;2-methoxyethyl (2S)-2-(2-ethyl-4,6-dimethylanilino)propanoate
CID 70567868
prop-2-ynyl 2-aminoacetate;(2S)-2-(2,3,6-trimethylanilino)propanoic acid
CID 88755861
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate
CID 70567541
prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate
CID 13248131
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
tert-butyl 2-(2,4-dimethylanilino)propanoate
CID 66337211
2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70566463
2-amino-1-(2,3,5-trimethylphenyl)ethanone
CID 117277600

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate?
The IUPAC name of 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate (CID 88764113) is 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate.
What is the SMILES notation for 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate?
The canonical SMILES for 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate is C#CCOC(=O)[C@H](C)Nc1cc(C)cc(C)c1C.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate?
The InChIKey is VWNYUKNDNGVRMY-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H19NO2.C2H5NO2/c1-6-7-18-15(17)13(5)16-14-9-10(2)8-11(3)12(14)4;3-1-2(4)5/h1,8-9,13,16H,7H2,2-5H3;1,3H2,(H,4,5)/t13-;/m0./s1.
What are the key properties of 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate?
2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate 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 2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate is sourced from PubChem (CID 88764113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).