(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid

C11H18N4O4 — CID 114007698

IUPAC(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCCc1nn(C)cc1CNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-3-8-7(6-15(2)14-8)4-12-11(19)13-5-9(16)10(17)18/h6,9,16H,3-5H2,1-2H3,(H,17,18)(H2,12,13,19)/t9-/m0/s1
InChIKeyIXOGLIOBTWRPFX-VIFPVBQESA-N
MW270.29 g/mol
LogP-0.77
Rot. Bonds6

About (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 114007698) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
PubChem CID114007698
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCCc1nn(C)cc1CNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-3-8-7(6-15(2)14-8)4-12-11(19)13-5-9(16)10(17)18/h6,9,16H,3-5H2,1-2H3,(H,17,18)(H2,12,13,19)/t9-/m0/s1
InChIKeyIXOGLIOBTWRPFX-VIFPVBQESA-N
XLogP-0.77
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-Dimethylpyrazol-4-yl)ethyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 72018567
2-hydroxy-3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 66165524
2-hydroxy-2-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 66176165
3-[(1-Methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propane-1,2-diol
CID 66177603
2-Hydroxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 79241558
2-Hydroxy-3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80688534
1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2S)-3-ethyl-2-hydroxypentyl]urea
CID 96516525
1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea
CID 96516526
1-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2S)-3-ethyl-2-hydroxypentyl]urea
CID 96516527
1-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea
CID 96516528
3-[(3-Ethyl-1-methylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 102810239
2-Hydroxy-2-methyl-3-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 103009169

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid (CID 114007698) is (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid is CCc1nn(C)cc1CNC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is IXOGLIOBTWRPFX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O4/c1-3-8-7(6-15(2)14-8)4-12-11(19)13-5-9(16)10(17)18/h6,9,16H,3-5H2,1-2H3,(H,17,18)(H2,12,13,19)/t9-/m0/s1.
What are the key properties of (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 270.29 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114007698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).