2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid

C20H39NO4 — CID 175326012

IUPAC2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid
SMILESCCCCCCCCCCN(C(=O)OCC)C(CC)(C(=O)O)C(C)C
InChIInChI=1S/C20H39NO4/c1-6-9-10-11-12-13-14-15-16-21(19(24)25-8-3)20(7-2,17(4)5)18(22)23/h17H,6-16H2,1-5H3,(H,22,23)
InChIKeyKSYUVVHDLRYOBY-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.47
Rot. Bonds14

About 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid

2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid (PubChem CID 175326012) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid
PubChem CID175326012
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid
SMILESCCCCCCCCCCN(C(=O)OCC)C(CC)(C(=O)O)C(C)C
InChIInChI=1S/C20H39NO4/c1-6-9-10-11-12-13-14-15-16-21(19(24)25-8-3)20(7-2,17(4)5)18(22)23/h17H,6-16H2,1-5H3,(H,22,23)
InChIKeyKSYUVVHDLRYOBY-UHFFFAOYSA-N
XLogP5.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.47
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

ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
ethyl N-methyl-N-octylcarbamate
CID 15790108
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate
CID 174505052
ethyl N-heptyl-N-(3-hydroxypropyl)carbamate
CID 64593193
(2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid
CID 87142288
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
ethyl N-[6-[ethoxycarbonyl(methyl)amino]hexyl]-N-methylcarbamate
CID 87185486
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid
CID 140535457

Frequently Asked Questions

What is the IUPAC name of 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid?
The IUPAC name of 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid (CID 175326012) is 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid?
The canonical SMILES for 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid is CCCCCCCCCCN(C(=O)OCC)C(CC)(C(=O)O)C(C)C.
What is the InChIKey of 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid?
The InChIKey is KSYUVVHDLRYOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-6-9-10-11-12-13-14-15-16-21(19(24)25-8-3)20(7-2,17(4)5)18(22)23/h17H,6-16H2,1-5H3,(H,22,23).
What are the key properties of 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid?
2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid has a molecular weight of 357.54 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid is sourced from PubChem (CID 175326012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).