(Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid

C12H17NO3 — CID 103260109

IUPAC(Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid
SMILESCC/C(=C/CN[C@H](C)c1ccco1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-10(12(14)15)6-7-13-9(2)11-5-4-8-16-11/h4-6,8-9,13H,3,7H2,1-2H3,(H,14,15)/b10-6-/t9-/m1/s1
InChIKeyYVWFYRQURDAJBC-WPVMNKCKSA-N
MW223.27 g/mol
LogP2.35
Rot. Bonds6

About (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid

(Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid (PubChem CID 103260109) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid
PubChem CID103260109
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid
SMILESCC/C(=C/CN[C@H](C)c1ccco1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-10(12(14)15)6-7-13-9(2)11-5-4-8-16-11/h4-6,8-9,13H,3,7H2,1-2H3,(H,14,15)/b10-6-/t9-/m1/s1
InChIKeyYVWFYRQURDAJBC-WPVMNKCKSA-N
XLogP2.35
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid with MolForge

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Related Compounds

methyl (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoate
CID 103260102
(E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid
CID 103238492
N-[1-(furan-2-yl)ethyl]prop-2-en-1-amine
CID 43177064
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 104644855
(E)-3-chloro-N-[1-(furan-2-yl)ethyl]prop-2-en-1-amine
CID 104578507
N-[(1R)-1-(furan-2-yl)ethyl]-2-methylidenebutan-1-amine
CID 81400648
N,N-diethyl-2-[1-(furan-2-yl)ethylamino]acetamide
CID 43401823
3-[[(1R)-1-(furan-2-yl)ethyl]amino]propan-1-ol
CID 28714744
2-[[(1S)-1-(furan-2-yl)ethyl]amino]-N,N-dimethylacetamide
CID 81399983
N-ethyl-2-[[(1S)-1-(furan-2-yl)ethyl]amino]-N-methylacetamide
CID 81399721
3-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-phenylpropanoic acid
CID 81399651
N-[1-(furan-2-yl)ethyl]nonan-1-amine
CID 43535684

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid (CID 103260109) is (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid is CC/C(=C/CN[C@H](C)c1ccco1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid?
The InChIKey is YVWFYRQURDAJBC-WPVMNKCKSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-10(12(14)15)6-7-13-9(2)11-5-4-8-16-11/h4-6,8-9,13H,3,7H2,1-2H3,(H,14,15)/b10-6-/t9-/m1/s1.
What are the key properties of (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid?
(Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid is sourced from PubChem (CID 103260109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).