(E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid

C10H11NO4 — CID 81408440

IUPAC(E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESC[C@H](NC(=O)/C=C/C(=O)O)c1ccco1
InChIInChI=1S/C10H11NO4/c1-7(8-3-2-6-15-8)11-9(12)4-5-10(13)14/h2-7H,1H3,(H,11,12)(H,13,14)/b5-4+/t7-/m0/s1
InChIKeyQAVKXZPXQPQZER-KPJROHGDSA-N
MW209.20 g/mol
LogP1.10
Rot. Bonds4

About (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 81408440) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID81408440
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESC[C@H](NC(=O)/C=C/C(=O)O)c1ccco1
InChIInChI=1S/C10H11NO4/c1-7(8-3-2-6-15-8)11-9(12)4-5-10(13)14/h2-7H,1H3,(H,11,12)(H,13,14)/b5-4+/t7-/m0/s1
InChIKeyQAVKXZPXQPQZER-KPJROHGDSA-N
XLogP1.10
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-N-[(1R)-1-(furan-2-yl)ethyl]-3-phenylprop-2-enamide
CID 8856139
N-[1-(furan-2-yl)ethyl]acetamide
CID 22460009
(E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid
CID 103238492
2-[1-(furan-2-yl)ethylcarbamoylamino]propanoic acid
CID 61199815
(E)-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9481703
2,2-difluoro-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 103515903
4-[1-(furan-2-yl)ethylamino]-4-oxobutanoic acid
CID 43535656
1-[(1R)-1-(furan-2-yl)ethyl]-3-phenylurea
CID 51473393
1-[(1S)-1-(furan-2-yl)ethyl]-3-phenylurea
CID 51473392
1-[1-(furan-2-yl)ethyl]-3-propylurea
CID 110748894
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9482231

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid (CID 81408440) is (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid is C[C@H](NC(=O)/C=C/C(=O)O)c1ccco1.
What is the InChIKey of (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is QAVKXZPXQPQZER-KPJROHGDSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7(8-3-2-6-15-8)11-9(12)4-5-10(13)14/h2-7H,1H3,(H,11,12)(H,13,14)/b5-4+/t7-/m0/s1.
What are the key properties of (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 209.20 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 81408440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).