3-[ethoxycarbonyl(ethyl)amino]butanoic acid

C9H17NO4 — CID 62827074

IUPAC3-[ethoxycarbonyl(ethyl)amino]butanoic acid
SMILESCCOC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-4-10(9(13)14-5-2)7(3)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyOMSSWCYUQKGGPF-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.33
Rot. Bonds5

About 3-[ethoxycarbonyl(ethyl)amino]butanoic acid

3-[ethoxycarbonyl(ethyl)amino]butanoic acid (PubChem CID 62827074) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[ethoxycarbonyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethoxycarbonyl(ethyl)amino]butanoic acid
PubChem CID62827074
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[ethoxycarbonyl(ethyl)amino]butanoic acid
SMILESCCOC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-4-10(9(13)14-5-2)7(3)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyOMSSWCYUQKGGPF-UHFFFAOYSA-N
XLogP1.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethoxycarbonyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[ethoxycarbonyl(ethyl)amino]butanoic acid (CID 62827074) is 3-[ethoxycarbonyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethoxycarbonyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[ethoxycarbonyl(ethyl)amino]butanoic acid is CCOC(=O)N(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethoxycarbonyl(ethyl)amino]butanoic acid?
The InChIKey is OMSSWCYUQKGGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-10(9(13)14-5-2)7(3)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 3-[ethoxycarbonyl(ethyl)amino]butanoic acid?
3-[ethoxycarbonyl(ethyl)amino]butanoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxycarbonyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 62827074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).