2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate

C15H23ClN2O4 — CID 70566463

IUPAC2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)OCCCl.NCC(=O)O
InChIInChI=1S/C13H18ClNO2.C2H5NO2/c1-9-5-4-6-10(2)12(9)15-11(3)13(16)17-8-7-14;3-1-2(4)5/h4-6,11,15H,7-8H2,1-3H3;1,3H2,(H,4,5)/t11-;/m0./s1
InChIKeyGDHYLKRRPHIFAC-MERQFXBCSA-N
MW330.81 g/mol
LogP1.92
Rot. Bonds6

About 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate

2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate (PubChem CID 70566463) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Name2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
PubChem CID70566463
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Name2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)OCCCl.NCC(=O)O
InChIInChI=1S/C13H18ClNO2.C2H5NO2/c1-9-5-4-6-10(2)12(9)15-11(3)13(16)17-8-7-14;3-1-2(4)5/h4-6,11,15H,7-8H2,1-3H3;1,3H2,(H,4,5)/t11-;/m0./s1
InChIKeyGDHYLKRRPHIFAC-MERQFXBCSA-N
XLogP1.92
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetic acid;cyclohexylmethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70568702
2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 54313943
2-aminoacetic acid;prop-2-enyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 70567030
2-aminoacetic acid;(1-ethoxy-1-oxopropan-2-yl) (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 70568965
butyl 2-(2-ethyl-6-methylanilino)propanoate
CID 20574885
2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate
CID 70568707
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate
CID 70567541
(2S)-2-(2,6-dimethylanilino)propanamide
CID 89462597
2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate
CID 70568365
(2-methoxyacetyl) (2R)-2-(2,6-dimethylanilino)propanoate
CID 139835218
2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 54474714
2-aminoacetic acid;2-methoxyethyl (2S)-2-(2-ethyl-4,6-dimethylanilino)propanoate
CID 70567868

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate?
The IUPAC name of 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate (CID 70566463) is 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate.
What is the SMILES notation for 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate?
The canonical SMILES for 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate is Cc1cccc(C)c1N[C@@H](C)C(=O)OCCCl.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate?
The InChIKey is GDHYLKRRPHIFAC-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18ClNO2.C2H5NO2/c1-9-5-4-6-10(2)12(9)15-11(3)13(16)17-8-7-14;3-1-2(4)5/h4-6,11,15H,7-8H2,1-3H3;1,3H2,(H,4,5)/t11-;/m0./s1.
What are the key properties of 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate?
2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate has a molecular weight of 330.81 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate is sourced from PubChem (CID 70566463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).