3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid

C10H13NO4 — CID 114897735

IUPAC3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1ccco1
InChIInChI=1S/C10H13NO4/c1-7(10(13)14)9(12)11-5-4-8-3-2-6-15-8/h2-3,6-7H,4-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyGWDFARMLUKVUOH-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.66
Rot. Bonds5

About 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid

3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897735) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114897735
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1ccco1
InChIInChI=1S/C10H13NO4/c1-7(10(13)14)9(12)11-5-4-8-3-2-6-15-8/h2-3,6-7H,4-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyGWDFARMLUKVUOH-UHFFFAOYSA-N
XLogP0.66
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-(furan-2-yl)ethyl]propanamide
CID 61147120
2-[2-(furan-2-yl)ethylcarbamoylamino]propanoic acid
CID 61471341
N-[2-(furan-2-yl)ethyl]-4-hydroxypentanamide
CID 79201221
2-amino-N-[2-(furan-2-yl)ethyl]butanamide
CID 43649605
(2S,3S)-2-amino-N-[2-(furan-2-yl)ethyl]-3-methylpentanamide
CID 61156256
5-[2-(furan-2-yl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 55155984
N-[2-(furan-2-yl)ethyl]-3-phenyl-2-sulfanylpropanamide
CID 107025115
4-amino-5-[2-(furan-2-yl)ethylamino]-5-oxopentanoic acid
CID 64895823
N-[2-(furan-2-yl)ethyl]-2-methylprop-2-enamide
CID 178173949
(2S)-2-amino-N-[2-[2-(furan-2-yl)ethylamino]-2-oxoethyl]-3-methylbutanamide
CID 82961514
2-[2-(furan-2-yl)ethylamino]-N-phenylpropanamide
CID 60638620
2-bromo-N-[2-(furan-2-yl)ethyl]acetamide
CID 63679731

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid (CID 114897735) is 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCCc1ccco1.
What is the InChIKey of 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is GWDFARMLUKVUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7(10(13)14)9(12)11-5-4-8-3-2-6-15-8/h2-3,6-7H,4-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).