5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid

C12H15NO4 — CID 62033778

IUPAC5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)/C=C/c1ccco1
InChIInChI=1S/C12H15NO4/c14-11(7-6-10-4-3-9-17-10)13-8-2-1-5-12(15)16/h3-4,6-7,9H,1-2,5,8H2,(H,13,14)(H,15,16)/b7-6+
InChIKeyBCIPKWMPJXLSHS-VOTSOKGWSA-N
MW237.26 g/mol
LogP1.66
Rot. Bonds7

About 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid

5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 62033778) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
PubChem CID62033778
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)/C=C/c1ccco1
InChIInChI=1S/C12H15NO4/c14-11(7-6-10-4-3-9-17-10)13-8-2-1-5-12(15)16/h3-4,6-7,9H,1-2,5,8H2,(H,13,14)(H,15,16)/b7-6+
InChIKeyBCIPKWMPJXLSHS-VOTSOKGWSA-N
XLogP1.66
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylhexanamide
CID 59509588
(E)-3-(furan-2-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43389898
3-(furan-2-yl)-N-hexylprop-2-enamide
CID 3705621
(E)-3-(furan-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6162293
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
CID 43091711
(E)-3-(furan-2-yl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 46557135
(E)-3-(furan-2-yl)-N-pent-3-ynylprop-2-enamide
CID 115979782
9-(furan-2-yl)non-8-enoic acid
CID 54107974
N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide
CID 55843117
3-[3-(furan-2-yl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113675

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid (CID 62033778) is 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)/C=C/c1ccco1.
What is the InChIKey of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is BCIPKWMPJXLSHS-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H15NO4/c14-11(7-6-10-4-3-9-17-10)13-8-2-1-5-12(15)16/h3-4,6-7,9H,1-2,5,8H2,(H,13,14)(H,15,16)/b7-6+.
What are the key properties of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid?
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 62033778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).