2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid

C11H18N4O3 — CID 114286336

IUPAC2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid
SMILESCC(=O)NC(CNC(C)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7(9-4-13-15(3)6-9)12-5-10(11(17)18)14-8(2)16/h4,6-7,10,12H,5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyQFWAYVWUNXCKFK-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.34
Rot. Bonds6

About 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid

2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid (PubChem CID 114286336) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid
PubChem CID114286336
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid
SMILESCC(=O)NC(CNC(C)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7(9-4-13-15(3)6-9)12-5-10(11(17)18)14-8(2)16/h4,6-7,10,12H,5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyQFWAYVWUNXCKFK-UHFFFAOYSA-N
XLogP-0.34
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
CID 81359901
2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butan-1-amine
CID 62693064
N-ethyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 43492401
2-acetamido-3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propanoic acid
CID 81372439
2-acetamido-3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propanoic acid
CID 81365356
2-acetamido-3-[1-(3-chlorophenyl)ethylamino]propanoic acid
CID 64583466
4-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532822
(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114286382
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
3,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 45147216
2-methoxy-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 110470530
N-(2-aminoethyl)-N'-[1-(1-methylpyrazol-4-yl)ethyl]oxamide
CID 114286312

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid?
The IUPAC name of 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid (CID 114286336) is 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid is CC(=O)NC(CNC(C)c1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid?
The InChIKey is QFWAYVWUNXCKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(9-4-13-15(3)6-9)12-5-10(11(17)18)14-8(2)16/h4,6-7,10,12H,5H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid?
2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid is sourced from PubChem (CID 114286336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).