2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid

C12H17NO3 — CID 79285506

IUPAC2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)Cc1ccco1
InChIInChI=1S/C12H17NO3/c1-3-6-13(9-12(14)15)10(2)8-11-5-4-7-16-11/h3-5,7,10H,1,6,8-9H2,2H3,(H,14,15)
InChIKeyGXORLENSHZSRPF-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.78
Rot. Bonds7

About 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid

2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid (PubChem CID 79285506) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid
PubChem CID79285506
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)Cc1ccco1
InChIInChI=1S/C12H17NO3/c1-3-6-13(9-12(14)15)10(2)8-11-5-4-7-16-11/h3-5,7,10H,1,6,8-9H2,2H3,(H,14,15)
InChIKeyGXORLENSHZSRPF-UHFFFAOYSA-N
XLogP1.78
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[1-(furan-2-yl)propan-2-yl]amino]propanoic acid
CID 65062809
2-(2-methylpropyl)furan;propanoic acid
CID 158583493
2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276164
2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid
CID 104654114
2-[(1-amino-1-oxopropan-2-yl)-prop-2-enylamino]acetic acid
CID 79276754
2-[1-aminoethyl(prop-2-enyl)amino]acetic acid
CID 87192330
2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid
CID 79285321
2-[[furan-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61198284
(2S)-2-(furan-2-ylmethyl)butanoic acid
CID 38989143
2-[2-methylpentan-3-yl(prop-2-enyl)amino]acetic acid
CID 79285638
2-[prop-2-enyl(1-thiophen-2-ylpropyl)amino]acetic acid
CID 79284969
2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid
CID 79285806

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid (CID 79285506) is 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(C)Cc1ccco1.
What is the InChIKey of 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid?
The InChIKey is GXORLENSHZSRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-6-13(9-12(14)15)10(2)8-11-5-4-7-16-11/h3-5,7,10H,1,6,8-9H2,2H3,(H,14,15).
What are the key properties of 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid?
2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid has a molecular weight of 223.27 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).