2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid

C12H19NO4 — CID 119213547

IUPAC2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid
SMILESC=CCCOC(C)C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H19NO4/c1-3-4-7-17-8(2)11(14)13-10(12(15)16)9-5-6-9/h3,8-10H,1,4-7H2,2H3,(H,13,14)(H,15,16)
InChIKeyUBOZIVSNZWDZLC-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.95
Rot. Bonds8

About 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid

2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid (PubChem CID 119213547) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid
PubChem CID119213547
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid
SMILESC=CCCOC(C)C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H19NO4/c1-3-4-7-17-8(2)11(14)13-10(12(15)16)9-5-6-9/h3,8-10H,1,4-7H2,2H3,(H,13,14)(H,15,16)
InChIKeyUBOZIVSNZWDZLC-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-but-3-enoxypropanoylamino)propanoic acid
CID 103791004
(2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid
CID 119360508
2-cyclopropyl-2-(2-methylpentanoylamino)acetic acid
CID 62695331
2-but-3-enoxypropanoic acid
CID 43128770
N-[(2S)-1-aminopropan-2-yl]-2-but-3-enoxypropanamide;hydrochloride
CID 120506512
N-(1-amino-4-methylpentan-2-yl)-2-but-3-enoxypropanamide
CID 119588761
2-cyclopropyl-2-(2,3-dimethylpentanoylamino)acetic acid
CID 120521237
2-cyclopropyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763656
2-cyclohexyl-2-(hex-5-enoxycarbonylamino)acetic acid
CID 66781911
2-(2-ethoxypropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120549024
2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
CID 66782617
1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid
CID 120538661

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid?
The IUPAC name of 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid (CID 119213547) is 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid is C=CCCOC(C)C(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid?
The InChIKey is UBOZIVSNZWDZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-4-7-17-8(2)11(14)13-10(12(15)16)9-5-6-9/h3,8-10H,1,4-7H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid?
2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid has a molecular weight of 241.29 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid is sourced from PubChem (CID 119213547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).