[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate

C16H20N2O4 — CID 7885658

IUPAC[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C#N)cc1
InChIInChI=1S/C16H20N2O4/c1-3-4-9-21-14-7-5-13(6-8-14)16(20)18-11-15(19)22-12(2)10-17/h5-8,12H,3-4,9,11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyOOYWQDOHAGAMCC-LBPRGKRZSA-N
MW304.35 g/mol
LogP2.05
Rot. Bonds8

About [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate

[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 7885658) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID7885658
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C#N)cc1
InChIInChI=1S/C16H20N2O4/c1-3-4-9-21-14-7-5-13(6-8-14)16(20)18-11-15(19)22-12(2)10-17/h5-8,12H,3-4,9,11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyOOYWQDOHAGAMCC-LBPRGKRZSA-N
XLogP2.05
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885655
benzhydryl 2-[(4-butoxybenzoyl)amino]acetate
CID 7905876
1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 18206879
[(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885185
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
[(1R)-1-cyanoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
CID 7979620
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55366461
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885614
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 27928920
ethyl 2-[[4-(3-methylbutoxy)benzoyl]amino]acetate
CID 4948251
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 40984822

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate (CID 7885658) is [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C#N)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is OOYWQDOHAGAMCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-4-9-21-14-7-5-13(6-8-14)16(20)18-11-15(19)22-12(2)10-17/h5-8,12H,3-4,9,11H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 304.35 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 7885658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).