2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H20N4O4 — CID 115289357

IUPAC2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCN(CC1CC(O)C1)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H20N4O4/c1-16(6-8-3-10(18)4-8)13(21)15-11(12(19)20)9-5-14-17(2)7-9/h5,7-8,10-11,18H,3-4,6H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyKQVZQSAFLLHQNH-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.04
Rot. Bonds5

About 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289357) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289357
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCN(CC1CC(O)C1)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H20N4O4/c1-16(6-8-3-10(18)4-8)13(21)15-11(12(19)20)9-5-14-17(2)7-9/h5,7-8,10-11,18H,3-4,6H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyKQVZQSAFLLHQNH-UHFFFAOYSA-N
XLogP-0.04
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
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-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289380
2-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289216
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289282
2-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288760
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289055
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[[methyl-(2-methyloxolan-3-yl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 82730247
2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289357) is 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is CN(CC1CC(O)C1)C(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is KQVZQSAFLLHQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-16(6-8-3-10(18)4-8)13(21)15-11(12(19)20)9-5-14-17(2)7-9/h5,7-8,10-11,18H,3-4,6H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 296.33 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).