3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid

C11H19NO4 — CID 81361654

IUPAC3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid
SMILESCCOCCC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C11H19NO4/c1-2-16-6-5-10(13)12-9(7-11(14)15)8-3-4-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyBTJNLAHDIKBPHA-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.78
Rot. Bonds8

About 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid

3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid (PubChem CID 81361654) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid
PubChem CID81361654
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid
SMILESCCOCCC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C11H19NO4/c1-2-16-6-5-10(13)12-9(7-11(14)15)8-3-4-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyBTJNLAHDIKBPHA-UHFFFAOYSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-aminohexanoylamino)-3-cyclopropylpropanoic acid
CID 82853423
N-(2-amino-1-cyclopropylethyl)-3-(2-methoxyethoxy)propanamide
CID 119617079
N-(2-amino-1-cyclopropylethyl)-3-(2-methoxyethoxy)propanamide;hydrochloride
CID 119617078
3-cyclopropyl-3-[(3-methoxy-3-methylbutanoyl)amino]propanoic acid
CID 103019197
(2R)-2-(3-ethoxypropanoylamino)-3-hydroxypropanoic acid
CID 80750602
2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
CID 81076376
3-cyclopropyl-3-[3-(oxolan-2-yl)propanoylamino]propanoic acid
CID 81362728
3-cyclopropyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81361645
3-cyclopropyl-3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propanoic acid
CID 81362383
3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid
CID 69372005
N-(2-cyclopentyl-2-hydroxyethyl)-3-ethoxypropanamide
CID 111425977
3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
CID 81361737

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid (CID 81361654) is 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid is CCOCCC(=O)NC(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid?
The InChIKey is BTJNLAHDIKBPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-2-16-6-5-10(13)12-9(7-11(14)15)8-3-4-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid?
3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(3-ethoxypropanoylamino)propanoic acid is sourced from PubChem (CID 81361654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).