[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C17H22N4O4 — CID 7616820

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)NCCC#N
InChIInChI=1S/C17H22N4O4/c1-12(2)15(16(23)25-11-14(22)19-10-6-9-18)21-17(24)20-13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,10-11H2,1-2H3,(H,19,22)(H2,20,21,24)/t15-/m1/s1
InChIKeyUPAIZDOBGMFYNA-OAHLLOKOSA-N
MW346.39 g/mol
LogP1.41
Rot. Bonds8

About [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7616820) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7616820
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)NCCC#N
InChIInChI=1S/C17H22N4O4/c1-12(2)15(16(23)25-11-14(22)19-10-6-9-18)21-17(24)20-13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,10-11H2,1-2H3,(H,19,22)(H2,20,21,24)/t15-/m1/s1
InChIKeyUPAIZDOBGMFYNA-OAHLLOKOSA-N
XLogP1.41
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617061
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617199
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616755
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617215
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7616820) is [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)NCCC#N.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is UPAIZDOBGMFYNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-12(2)15(16(23)25-11-14(22)19-10-6-9-18)21-17(24)20-13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,10-11H2,1-2H3,(H,19,22)(H2,20,21,24)/t15-/m1/s1.
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 346.39 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7616820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).