dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate

C24H39NO3 — CID 20836931

IUPACdodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(CC)cc1
InChIInChI=1S/C24H39NO3/c1-4-6-7-8-9-10-11-12-13-14-19-28-24(27)20(3)25-23(26)22-17-15-21(5-2)16-18-22/h15-18,20H,4-14,19H2,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyWDMIBDXWSLHAIR-FQEVSTJZSA-N
MW389.58 g/mol
LogP5.83
Rot. Bonds15

About dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate

dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate (PubChem CID 20836931) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namedodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
PubChem CID20836931
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Namedodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(CC)cc1
InChIInChI=1S/C24H39NO3/c1-4-6-7-8-9-10-11-12-13-14-19-28-24(27)20(3)25-23(26)22-17-15-21(5-2)16-18-22/h15-18,20H,4-14,19H2,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyWDMIBDXWSLHAIR-FQEVSTJZSA-N
XLogP5.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
tridecyl 2-[(4-ethylbenzoyl)amino]acetate
CID 6422884
N-(1-amino-1-oxopropan-2-yl)-4-ethylbenzamide
CID 134045614
octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20837400
undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756

Frequently Asked Questions

What is the IUPAC name of dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate?
The IUPAC name of dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate (CID 20836931) is dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate.
What is the SMILES notation for dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate?
The canonical SMILES for dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate is CCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(CC)cc1.
What is the InChIKey of dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate?
The InChIKey is WDMIBDXWSLHAIR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H39NO3/c1-4-6-7-8-9-10-11-12-13-14-19-28-24(27)20(3)25-23(26)22-17-15-21(5-2)16-18-22/h15-18,20H,4-14,19H2,1-3H3,(H,25,26)/t20-/m0/s1.
What are the key properties of dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate?
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate has a molecular weight of 389.58 g/mol, XLogP of 5.83, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate is sourced from PubChem (CID 20836931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).