2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid

C12H19NO3 — CID 60833890

IUPAC2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(C)o1
InChIInChI=1S/C12H19NO3/c1-4-9(2)13(8-12(14)15)7-11-6-5-10(3)16-11/h5-6,9H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyGZJJCYBAWQLMIV-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.27
Rot. Bonds6

About 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid

2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid (PubChem CID 60833890) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
PubChem CID60833890
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(C)o1
InChIInChI=1S/C12H19NO3/c1-4-9(2)13(8-12(14)15)7-11-6-5-10(3)16-11/h5-6,9H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyGZJJCYBAWQLMIV-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

2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid
CID 65058039
4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833315
ethyl 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetate
CID 60965797
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid
CID 63067752
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 93161850
2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 93117345
2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 93117344
2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 93117330
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
3-methyl-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]butan-2-one
CID 79396289
2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylpropanamide
CID 64593208

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid (CID 60833890) is 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid is CCC(C)N(CC(=O)O)Cc1ccc(C)o1.
What is the InChIKey of 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid?
The InChIKey is GZJJCYBAWQLMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-9(2)13(8-12(14)15)7-11-6-5-10(3)16-11/h5-6,9H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid?
2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic 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 2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 60833890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).