6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid

C16H23N3O5 — CID 20839177

IUPAC6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid
SMILESC=CC(=O)N(c1ccco1)C(C)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C16H23N3O5/c1-3-13(20)19(14-8-6-10-24-14)11(2)15(21)18-12(16(22)23)7-4-5-9-17/h3,6,8,10-12H,1,4-5,7,9,17H2,2H3,(H,18,21)(H,22,23)
InChIKeyXHASKDISIGYRKP-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.89
Rot. Bonds10

About 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid

6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid (PubChem CID 20839177) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid
PubChem CID20839177
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid
SMILESC=CC(=O)N(c1ccco1)C(C)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C16H23N3O5/c1-3-13(20)19(14-8-6-10-24-14)11(2)15(21)18-12(16(22)23)7-4-5-9-17/h3,6,8,10-12H,1,4-5,7,9,17H2,2H3,(H,18,21)(H,22,23)
InChIKeyXHASKDISIGYRKP-UHFFFAOYSA-N
XLogP0.89
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid (CID 20839177) is 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid is C=CC(=O)N(c1ccco1)C(C)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid?
The InChIKey is XHASKDISIGYRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-3-13(20)19(14-8-6-10-24-14)11(2)15(21)18-12(16(22)23)7-4-5-9-17/h3,6,8,10-12H,1,4-5,7,9,17H2,2H3,(H,18,21)(H,22,23).
What are the key properties of 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid?
6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid has a molecular weight of 337.38 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 20839177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).