3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid

C10H15NO4 — CID 115122985

IUPAC3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid
SMILESCc1ccc(N(C)CC(O)CC(=O)O)o1
InChIInChI=1S/C10H15NO4/c1-7-3-4-9(15-7)11(2)6-8(12)5-10(13)14/h3-4,8,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyQNASQPDTBXRKMI-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.86
Rot. Bonds5

About 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid

3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid (PubChem CID 115122985) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid
PubChem CID115122985
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid
SMILESCc1ccc(N(C)CC(O)CC(=O)O)o1
InChIInChI=1S/C10H15NO4/c1-7-3-4-9(15-7)11(2)6-8(12)5-10(13)14/h3-4,8,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyQNASQPDTBXRKMI-UHFFFAOYSA-N
XLogP0.86
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid
CID 115122991
3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid
CID 82768960
(3R)-3-(5-methylfuran-2-yl)butanoic acid
CID 28791563
4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115221914
3-methyl-2-[[methyl-(5-methylfuran-2-yl)amino]methyl]butanenitrile
CID 115254413
4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid
CID 115122929
N-methyl-N-(5-methylfuran-2-yl)carbamoyl chloride
CID 115194566
2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid
CID 115179254
2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid
CID 115144679
3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 115123086
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid
CID 63067752
N-methyl-N-(5-methylfuran-2-yl)-2-oxopropanamide
CID 115175550

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid (CID 115122985) is 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid is Cc1ccc(N(C)CC(O)CC(=O)O)o1.
What is the InChIKey of 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid?
The InChIKey is QNASQPDTBXRKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7-3-4-9(15-7)11(2)6-8(12)5-10(13)14/h3-4,8,12H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid?
3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid is sourced from PubChem (CID 115122985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).