2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid

C12H20N4O3 — CID 114144062

IUPAC2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCn1ccc(CCNC(=O)NCC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H20N4O3/c1-12(2,10(17)18)8-14-11(19)13-6-4-9-5-7-16(3)15-9/h5,7H,4,6,8H2,1-3H3,(H,17,18)(H2,13,14,19)
InChIKeyBSJZOGYWIXVBCQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.37
Rot. Bonds6

About 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid

2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 114144062) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
PubChem CID114144062
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCn1ccc(CCNC(=O)NCC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H20N4O3/c1-12(2,10(17)18)8-14-11(19)13-6-4-9-5-7-16(3)15-9/h5,7H,4,6,8H2,1-3H3,(H,17,18)(H2,13,14,19)
InChIKeyBSJZOGYWIXVBCQ-UHFFFAOYSA-N
XLogP0.37
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]propanoic acid
CID 106104661
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106106029
(2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
CID 106106046
4-amino-4-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]pentanamide
CID 114143984
3-[tert-butyl-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 106106032
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid
CID 106105888
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
CID 106104407
5-[2-(1-methylpyrazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 104630849
3-amino-4,4-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]pentanamide
CID 114143974
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
2,2-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 104626821
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 106105603

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid (CID 114144062) is 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid is Cn1ccc(CCNC(=O)NCC(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is BSJZOGYWIXVBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,10(17)18)8-14-11(19)13-6-4-9-5-7-16(3)15-9/h5,7H,4,6,8H2,1-3H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid?
2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 114144062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).