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

C12H18N2O4 — CID 64581916

IUPAC2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
SMILESCC(=O)NC(CN(C)Cc1ccc(C)o1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8-4-5-10(18-8)6-14(3)7-11(12(16)17)13-9(2)15/h4-5,11H,6-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyNCRQHQGFCVAXNK-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.61
Rot. Bonds6

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

2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid (PubChem CID 64581916) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
PubChem CID64581916
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
SMILESCC(=O)NC(CN(C)Cc1ccc(C)o1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8-4-5-10(18-8)6-14(3)7-11(12(16)17)13-9(2)15/h4-5,11H,6-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyNCRQHQGFCVAXNK-UHFFFAOYSA-N
XLogP0.61
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 78967844
methyl 2-acetamido-3-(5-methylfuran-2-yl)propanoate
CID 139762783
(2S)-5-amino-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 61197904
2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 64582503
3-methyl-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]butan-2-one
CID 79396289
2-acetamido-3-[methyl-[2-(methylamino)ethyl]amino]propanoic acid
CID 64583318
2-acetamido-3-[2-(dimethylamino)ethyl-methylamino]propanoic acid
CID 64583126
N,N'-dimethyl-N'-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 43526366
3-[ethyl-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62852289
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221615
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 9102879
N-(2-aminoethyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 61208466

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid (CID 64581916) is 2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid is CC(=O)NC(CN(C)Cc1ccc(C)o1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid?
The InChIKey is NCRQHQGFCVAXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-4-5-10(18-8)6-14(3)7-11(12(16)17)13-9(2)15/h4-5,11H,6-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid?
2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 64581916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).