4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid

C12H23NO4 — CID 55091738

IUPAC4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid
SMILESCCOCCC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO4/c1-4-17-9-7-11(14)13(10(2)3)8-5-6-12(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeySUNPVCLCXZYJPG-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.51
Rot. Bonds9

About 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid

4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid (PubChem CID 55091738) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid
PubChem CID55091738
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid
SMILESCCOCCC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO4/c1-4-17-9-7-11(14)13(10(2)3)8-5-6-12(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeySUNPVCLCXZYJPG-UHFFFAOYSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.51
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

2-[4-ethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 78980705
4-[propan-2-yl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 61196397
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639
4-[3-aminobutanoyl(propan-2-yl)amino]butanoic acid
CID 61160723
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[3-cyclopentylpropanoyl(propan-2-yl)amino]butanoic acid
CID 60830928
8-ethoxy-6-oxooctanoic acid
CID 154310113
N-(3-bromopropyl)-N-propan-2-ylbutanamide
CID 80662184
4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid
CID 62679528
2-[3-(2-methoxyethoxy)propanoyl-propan-2-ylamino]acetic acid
CID 119198563
4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid
CID 60825387
4-[[2-methoxyethyl(methyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61428193

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid (CID 55091738) is 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid is CCOCCC(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid?
The InChIKey is SUNPVCLCXZYJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-17-9-7-11(14)13(10(2)3)8-5-6-12(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid?
4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 55091738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).