decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate

C21H30N2O3 — CID 102421811

IUPACdecyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
SMILESCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H30N2O3/c1-3-4-5-6-7-8-9-10-15-26-21(25)17(2)23-20(24)19-13-11-18(16-22)12-14-19/h11-14,17H,3-10,15H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyDQFVCMRZHUJBPI-KRWDZBQOSA-N
MW358.48 g/mol
LogP4.36
Rot. Bonds12

About decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate

decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate (PubChem CID 102421811) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate.

Molecular Properties

Compound Namedecyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
PubChem CID102421811
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namedecyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
SMILESCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H30N2O3/c1-3-4-5-6-7-8-9-10-15-26-21(25)17(2)23-20(24)19-13-11-18(16-22)12-14-19/h11-14,17H,3-10,15H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyDQFVCMRZHUJBPI-KRWDZBQOSA-N
XLogP4.36
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze decyl (2S)-2-[(4-cyanobenzoyl)amino]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

heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide
CID 91237344
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
pentyl 4-cyanobenzoate
CID 531615
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide
CID 101164201
octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852

Frequently Asked Questions

What is the IUPAC name of decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate?
The IUPAC name of decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate (CID 102421811) is decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate.
What is the SMILES notation for decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate?
The canonical SMILES for decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate is CCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate?
The InChIKey is DQFVCMRZHUJBPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-4-5-6-7-8-9-10-15-26-21(25)17(2)23-20(24)19-13-11-18(16-22)12-14-19/h11-14,17H,3-10,15H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate?
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate has a molecular weight of 358.48 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate is sourced from PubChem (CID 102421811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).