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

C13H25NO4 — CID 175198157

IUPAC2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid
SMILESCCOC(=O)N(C(C)C)C(CC)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO4/c1-7-13(9(3)4,11(15)16)14(10(5)6)12(17)18-8-2/h9-10H,7-8H2,1-6H3,(H,15,16)
InChIKeyOLXPYYFGUBYINC-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.74
Rot. Bonds6

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

2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid (PubChem CID 175198157) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid
PubChem CID175198157
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid
SMILESCCOC(=O)N(C(C)C)C(CC)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO4/c1-7-13(9(3)4,11(15)16)14(10(5)6)12(17)18-8-2/h9-10H,7-8H2,1-6H3,(H,15,16)
InChIKeyOLXPYYFGUBYINC-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[decyl(ethoxycarbonyl)amino]-2-ethyl-3-methylbutanoic acid
CID 175326012
ethyl N-ethyl-N-propan-2-ylcarbamate
CID 61216466
ethyl 2-[ethoxycarbonyl(propan-2-yl)amino]propanoate
CID 175194791
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
3-[ethoxycarbonyl(methyl)amino]butanoic acid
CID 175076556
3-[tert-butyl(ethoxycarbonyl)amino]hexanoic acid
CID 175072622
ethyl 3-[tert-butyl(ethoxycarbonyl)amino]pentanoate
CID 134521117
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl N,N-diaminocarbamate
CID 54365685
3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid
CID 175073944
(2S)-2-amino-2-ethyl-3-methylbutanoic acid
CID 54561958
2-ethoxy-2-ethyl-3-methylbutanoic acid
CID 116768994

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid?
The IUPAC name of 2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid (CID 175198157) is 2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid?
The canonical SMILES for 2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid is CCOC(=O)N(C(C)C)C(CC)(C(=O)O)C(C)C.
What is the InChIKey of 2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid?
The InChIKey is OLXPYYFGUBYINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7-13(9(3)4,11(15)16)14(10(5)6)12(17)18-8-2/h9-10H,7-8H2,1-6H3,(H,15,16).
What are the key properties of 2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid?
2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxycarbonyl(propan-2-yl)amino]-2-ethyl-3-methylbutanoic acid is sourced from PubChem (CID 175198157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).