3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid

C12H19NO3 — CID 63067752

IUPAC3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid
SMILESCCC(CC(=O)O)N(C)Cc1ccc(C)o1
InChIInChI=1S/C12H19NO3/c1-4-10(7-12(14)15)13(3)8-11-6-5-9(2)16-11/h5-6,10H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyRGPAEUHNBBGRHF-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.27
Rot. Bonds6

About 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid

3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid (PubChem CID 63067752) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid
PubChem CID63067752
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid
SMILESCCC(CC(=O)O)N(C)Cc1ccc(C)o1
InChIInChI=1S/C12H19NO3/c1-4-10(7-12(14)15)13(3)8-11-6-5-9(2)16-11/h5-6,10H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyRGPAEUHNBBGRHF-UHFFFAOYSA-N
XLogP2.27
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]pentane-1,3-diamine
CID 43526109
2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1-N-(2-methylpropyl)butane-1,2-diamine
CID 62422455
2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 60833890
3-[ethyl(methyl)amino]pentanoic acid
CID 63067557
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetic acid
CID 43526412
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-1-piperidin-1-ylbutan-1-one
CID 66432134
3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137138
2-cyano-N-methyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 55208257
3-methyl-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]butan-2-one
CID 79396289
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetohydrazide
CID 63573476
4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833315
(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 78967844

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid?
The IUPAC name of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid (CID 63067752) is 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid.
What is the SMILES notation for 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid?
The canonical SMILES for 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid is CCC(CC(=O)O)N(C)Cc1ccc(C)o1.
What is the InChIKey of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid?
The InChIKey is RGPAEUHNBBGRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-10(7-12(14)15)13(3)8-11-6-5-9(2)16-11/h5-6,10H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid?
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid has a molecular weight of 225.29 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid is sourced from PubChem (CID 63067752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).