2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid

C14H17NO6 — CID 82326293

IUPAC2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CCC(=O)O)C(=O)/C=C/c1ccco1
InChIInChI=1S/C14H17NO6/c1-2-11(14(19)20)15(8-7-13(17)18)12(16)6-5-10-4-3-9-21-10/h3-6,9,11H,2,7-8H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyQOXPQQAYYJPBMK-AATRIKPKSA-N
MW295.29 g/mol
LogP1.46
Rot. Bonds8

About 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid

2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 82326293) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID82326293
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CCC(=O)O)C(=O)/C=C/c1ccco1
InChIInChI=1S/C14H17NO6/c1-2-11(14(19)20)15(8-7-13(17)18)12(16)6-5-10-4-3-9-21-10/h3-6,9,11H,2,7-8H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyQOXPQQAYYJPBMK-AATRIKPKSA-N
XLogP1.46
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
CID 82326281
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
(E)-3-(furan-2-yl)-N-[2-(N-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 6132853
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82326317
(E)-3-(furan-2-yl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6000305
2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 139940375
(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid
CID 138963796
(E)-3-(furan-2-yl)-N-methyl-N-(2-methylbutan-2-yl)prop-2-enamide
CID 70870521
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate
CID 54941749
(E)-N,N-dibenzyl-3-(furan-2-yl)prop-2-enamide
CID 790450
N-benzyl-N-[2-[benzyl-[3-(furan-2-yl)prop-2-enoyl]amino]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 2920998
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid (CID 82326293) is 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid is CCC(C(=O)O)N(CCC(=O)O)C(=O)/C=C/c1ccco1.
What is the InChIKey of 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is QOXPQQAYYJPBMK-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17NO6/c1-2-11(14(19)20)15(8-7-13(17)18)12(16)6-5-10-4-3-9-21-10/h3-6,9,11H,2,7-8H2,1H3,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid?
2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 82326293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).