4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid

C13H18N2O6 — CID 66002517

IUPAC4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CCNC(=O)c1ccco1)CC(=O)O
InChIInChI=1S/C13H18N2O6/c1-13(20,7-11(17)18)8-15-10(16)4-5-14-12(19)9-3-2-6-21-9/h2-3,6,20H,4-5,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyFEVUAEHPDWJHCY-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.26
Rot. Bonds8

About 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid

4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002517) has the molecular formula C13H18N2O6 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66002517
Molecular FormulaC13H18N2O6
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CCNC(=O)c1ccco1)CC(=O)O
InChIInChI=1S/C13H18N2O6/c1-13(20,7-11(17)18)8-15-10(16)4-5-14-12(19)9-3-2-6-21-9/h2-3,6,20H,4-5,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyFEVUAEHPDWJHCY-UHFFFAOYSA-N
XLogP-0.26
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003494
3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172562
3-(furan-2-carbonylamino)propanoic acid
CID 762504
N-[3-[[2-(4-bromophenyl)-2-methylpropyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 55716370
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
3-[3-(furan-2-carbonylamino)propanoylamino]butanoic acid
CID 43172663
(2S)-3-[3-(furan-2-carbonylamino)propanoylamino]-2-hydroxypropanoic acid
CID 107833526
N-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 103711886
N-[4-[[2-(2-fluorophenyl)-2-methylpropyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 51103819
N-[3-(2-ethylbutylamino)-3-oxopropyl]furan-2-carboxamide
CID 115612648
N-[3-[(1-hydroxy-2-methylbutan-2-yl)amino]-3-oxopropyl]furan-2-carboxamide
CID 64555440
2-cyclopropyl-2-[3-(furan-2-carbonylamino)propanoylamino]propanoic acid
CID 43360356

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66002517) is 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)CCNC(=O)c1ccco1)CC(=O)O.
What is the InChIKey of 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is FEVUAEHPDWJHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-13(20,7-11(17)18)8-15-10(16)4-5-14-12(19)9-3-2-6-21-9/h2-3,6,20H,4-5,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 298.29 g/mol, XLogP of -0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).