2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate

C20H31N3O4 — CID 70568707

IUPAC2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate
SMILESCC(C)c1cccc(C(C)C)c1N[C@@H](C)C(=O)OCCC#N.NCC(=O)O
InChIInChI=1S/C18H26N2O2.C2H5NO2/c1-12(2)15-8-6-9-16(13(3)4)17(15)20-14(5)18(21)22-11-7-10-19;3-1-2(4)5/h6,8-9,12-14,20H,7,11H2,1-5H3;1,3H2,(H,4,5)/t14-;/m0./s1
InChIKeyUFUWVCRDNGRFJN-UQKRIMTDSA-N
MW377.49 g/mol
LogP3.22
Rot. Bonds8

About 2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate

2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate (PubChem CID 70568707) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate.

Molecular Properties

Compound Name2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate
PubChem CID70568707
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate
SMILESCC(C)c1cccc(C(C)C)c1N[C@@H](C)C(=O)OCCC#N.NCC(=O)O
InChIInChI=1S/C18H26N2O2.C2H5NO2/c1-12(2)15-8-6-9-16(13(3)4)17(15)20-14(5)18(21)22-11-7-10-19;3-1-2(4)5/h6,8-9,12-14,20H,7,11H2,1-5H3;1,3H2,(H,4,5)/t14-;/m0./s1
InChIKeyUFUWVCRDNGRFJN-UQKRIMTDSA-N
XLogP3.22
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetic acid;2-cyanoethyl (2S)-2-(2-chloro-6-ethylanilino)propanoate
CID 70568365
2-cyanoethyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 54474714
2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70566463
2-aminoacetic acid;2-(dimethylamino)ethyl (2S)-2-(2-propan-2-ylanilino)propanoate
CID 70582155
2-aminoacetic acid;prop-2-ynyl (2S)-2-(2-propan-2-ylanilino)propanoate
CID 88764200
methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate
CID 174486187
2-cyanoethyl 2-phenylpropanoate
CID 172839466
2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 96695118
3-[2,6-di(propan-2-yl)anilino]propanenitrile
CID 82041201
2-[[2,6-di(propan-2-yl)phenyl]carbamoyloxy]acetic acid
CID 170188203
2-aminoacetic acid;cyclohexylmethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70568702
2-aminoacetic acid;prop-2-enyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 70567030

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate?
The IUPAC name of 2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate (CID 70568707) is 2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate.
What is the SMILES notation for 2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate?
The canonical SMILES for 2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate is CC(C)c1cccc(C(C)C)c1N[C@@H](C)C(=O)OCCC#N.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate?
The InChIKey is UFUWVCRDNGRFJN-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H26N2O2.C2H5NO2/c1-12(2)15-8-6-9-16(13(3)4)17(15)20-14(5)18(21)22-11-7-10-19;3-1-2(4)5/h6,8-9,12-14,20H,7,11H2,1-5H3;1,3H2,(H,4,5)/t14-;/m0./s1.
What are the key properties of 2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate?
2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate has a molecular weight of 377.49 g/mol, XLogP of 3.22, 8 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-[2,6-di(propan-2-yl)anilino]propanoate is sourced from PubChem (CID 70568707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).