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

C12H16N2O6 — CID 66003494

IUPAC4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CNC(=O)c1ccco1)CC(=O)O
InChIInChI=1S/C12H16N2O6/c1-12(19,5-10(16)17)7-14-9(15)6-13-11(18)8-3-2-4-20-8/h2-4,19H,5-7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyMXCHNBIIWBMMKX-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.65
Rot. Bonds7

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

4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003494) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66003494
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CNC(=O)c1ccco1)CC(=O)O
InChIInChI=1S/C12H16N2O6/c1-12(19,5-10(16)17)7-14-9(15)6-13-11(18)8-3-2-4-20-8/h2-4,19H,5-7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyMXCHNBIIWBMMKX-UHFFFAOYSA-N
XLogP-0.65
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002517
N-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 103711886
7-[[2-(furan-2-carbonylamino)acetyl]amino]heptanoic acid
CID 43358988
3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172562
N-[2-oxo-2-(3-phenylpropylamino)ethyl]furan-2-carboxamide
CID 2524355
N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 43390516
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002331
N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 95982933
tert-butyl 2-(furan-2-carbonylamino)acetate
CID 78966369
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
N-(2-cyclopropyl-2-hydroxypropyl)furan-2-carboxamide
CID 52992722
tert-butyl N-[2-[2-(furan-2-carbonylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537102

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66003494) is 4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)CNC(=O)c1ccco1)CC(=O)O.
What is the InChIKey of 4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is MXCHNBIIWBMMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-12(19,5-10(16)17)7-14-9(15)6-13-11(18)8-3-2-4-20-8/h2-4,19H,5-7H2,1H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 284.27 g/mol, XLogP of -0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).