4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid

C13H18N2O5 — CID 80537997

IUPAC4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)C(C)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(13(18)19)5-6-14-11(16)9(2)15-12(17)10-4-3-7-20-10/h3-4,7-9H,5-6H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyLUGLUIKYSGXFDJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.62
Rot. Bonds7

About 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid

4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid (PubChem CID 80537997) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid
PubChem CID80537997
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)C(C)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(13(18)19)5-6-14-11(16)9(2)15-12(17)10-4-3-7-20-10/h3-4,7-9H,5-6H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyLUGLUIKYSGXFDJ-UHFFFAOYSA-N
XLogP0.62
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,3-diphenylpropylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 24665013
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 119384374
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]furan-2-carboxamide;hydrochloride
CID 119384373
N-[1-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 47112949
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 113218177
(2R)-2-[2-(furan-2-carbonylamino)propanoylamino]-4-hydroxybutanoic acid
CID 107822895
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 119407621
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
N-[1-[(2-amino-2-phenylethyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide;hydrochloride
CID 119528888
N-[1-oxo-1-[3-(1-phenylethoxy)propylamino]propan-2-yl]furan-2-carboxamide
CID 46536778
N-[(2R)-1-anilino-1-oxopropan-2-yl]furan-2-carboxamide
CID 42561606
N-[1-[3-(2-methylpropoxy)propylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51339268

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid (CID 80537997) is 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid is CC(CCNC(=O)C(C)NC(=O)c1ccco1)C(=O)O.
What is the InChIKey of 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid?
The InChIKey is LUGLUIKYSGXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(13(18)19)5-6-14-11(16)9(2)15-12(17)10-4-3-7-20-10/h3-4,7-9H,5-6H2,1-2H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid?
4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80537997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).