2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate

C16H22ClN3O4 — CID 70568365

IUPAC2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate
SMILESCCc1cccc(Cl)c1N[C@@H](C)C(=O)OCCC#N.NCC(=O)O
InChIInChI=1S/C14H17ClN2O2.C2H5NO2/c1-3-11-6-4-7-12(15)13(11)17-10(2)14(18)19-9-5-8-16;3-1-2(4)5/h4,6-7,10,17H,3,5,9H2,1-2H3;1,3H2,(H,4,5)/t10-;/m0./s1
InChIKeyLPEZKWRFZFQOQG-PPHPATTJSA-N
MW355.82 g/mol
LogP2.19
Rot. Bonds7

About 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate

2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate (PubChem CID 70568365) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate.

Molecular Properties

Compound Name2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate
PubChem CID70568365
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate
SMILESCCc1cccc(Cl)c1N[C@@H](C)C(=O)OCCC#N.NCC(=O)O
InChIInChI=1S/C14H17ClN2O2.C2H5NO2/c1-3-11-6-4-7-12(15)13(11)17-10(2)14(18)19-9-5-8-16;3-1-2(4)5/h4,6-7,10,17H,3,5,9H2,1-2H3;1,3H2,(H,4,5)/t10-;/m0./s1
InChIKeyLPEZKWRFZFQOQG-PPHPATTJSA-N
XLogP2.19
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 54474714
2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate
CID 70568707
2-aminoacetic acid;(2S)-2-(2-chloro-6-ethylanilino)propanoic acid
CID 22814498
butyl 2-(2,6-diethylanilino)propanoate
CID 20574818
2-aminoacetic acid;prop-2-enyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 70567030
2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70566463
2-(dimethylamino)ethyl 2-(2,6-diethylanilino)propanoate
CID 20574837
2-aminoacetic acid;(1-ethoxy-1-oxopropan-2-yl) (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 70568965
benzyl 2-(2,6-diethylanilino)propanoate
CID 20574847
butyl 2-(2-ethyl-6-methylanilino)propanoate
CID 20574885
2-aminoacetic acid;2-methoxyethyl (2S)-2-(2-ethyl-4,6-dimethylanilino)propanoate
CID 70567868
(2,4-dichlorophenyl)methyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 54312998

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate?
The IUPAC name of 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate (CID 70568365) is 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate.
What is the SMILES notation for 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate?
The canonical SMILES for 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate is CCc1cccc(Cl)c1N[C@@H](C)C(=O)OCCC#N.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate?
The InChIKey is LPEZKWRFZFQOQG-PPHPATTJSA-N. The full InChI is InChI=1S/C14H17ClN2O2.C2H5NO2/c1-3-11-6-4-7-12(15)13(11)17-10(2)14(18)19-9-5-8-16;3-1-2(4)5/h4,6-7,10,17H,3,5,9H2,1-2H3;1,3H2,(H,4,5)/t10-;/m0./s1.
What are the key properties of 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate?
2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate has a molecular weight of 355.82 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate is sourced from PubChem (CID 70568365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).