3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid

C10H15NO4 — CID 104644855

IUPAC3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESC[C@H](NCC(C)(O)C(=O)O)c1ccco1
InChIInChI=1S/C10H15NO4/c1-7(8-4-3-5-15-8)11-6-10(2,14)9(12)13/h3-5,7,11,14H,6H2,1-2H3,(H,12,13)/t7-,10?/m0/s1
InChIKeySSTIHBHKZRRIBQ-BYDSUWOYSA-N
MW213.23 g/mol
LogP0.77
Rot. Bonds5

About 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid

3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 104644855) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID104644855
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESC[C@H](NCC(C)(O)C(=O)O)c1ccco1
InChIInChI=1S/C10H15NO4/c1-7(8-4-3-5-15-8)11-6-10(2,14)9(12)13/h3-5,7,11,14H,6H2,1-2H3,(H,12,13)/t7-,10?/m0/s1
InChIKeySSTIHBHKZRRIBQ-BYDSUWOYSA-N
XLogP0.77
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(furan-2-yl)ethylamino]-2-methylpropan-2-ol
CID 60885068
3-[1-(furan-2-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414268
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2,2-dimethylpropan-1-ol
CID 81411975
1-[1-(furan-2-yl)ethylamino]-2-methylpentan-2-ol
CID 115719475
N-[1-(furan-2-yl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 54886572
2-[1-(furan-2-yl)ethylamino]-2-methylpropanoic acid
CID 82238331
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428423
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644214
2-hydroxy-2-methyl-3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 104644812
N-carbamoyl-2-[1-(furan-2-yl)ethylamino]acetamide
CID 43401074

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 104644855) is 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid is C[C@H](NCC(C)(O)C(=O)O)c1ccco1.
What is the InChIKey of 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is SSTIHBHKZRRIBQ-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(8-4-3-5-15-8)11-6-10(2,14)9(12)13/h3-5,7,11,14H,6H2,1-2H3,(H,12,13)/t7-,10?/m0/s1.
What are the key properties of 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104644855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).