2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H22N4O4 — CID 115289380

IUPAC2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(C)OCCN(C)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H22N4O4/c1-9(2)21-6-5-16(3)13(20)15-11(12(18)19)10-7-14-17(4)8-10/h7-9,11H,5-6H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyZCEOJECFEBULEJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.61
Rot. Bonds7

About 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289380) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289380
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(C)OCCN(C)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H22N4O4/c1-9(2)21-6-5-16(3)13(20)15-11(12(18)19)10-7-14-17(4)8-10/h7-9,11H,5-6H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyZCEOJECFEBULEJ-UHFFFAOYSA-N
XLogP0.61
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289301
2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112662681
2-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289216
2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289357
2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289055
2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289069
2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289346
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289380) is 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is CC(C)OCCN(C)C(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is ZCEOJECFEBULEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-9(2)21-6-5-16(3)13(20)15-11(12(18)19)10-7-14-17(4)8-10/h7-9,11H,5-6H2,1-4H3,(H,15,20)(H,18,19).
What are the key properties of 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 298.34 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).