2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid

C12H21N3O2 — CID 66130024

IUPAC2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid
SMILESCCCn1cncc1C(NCC(C)C)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-4-5-15-8-13-7-10(15)11(12(16)17)14-6-9(2)3/h7-9,11,14H,4-6H2,1-3H3,(H,16,17)
InChIKeyPRFJITQCVUXFGP-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.66
Rot. Bonds7

About 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid

2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid (PubChem CID 66130024) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid
PubChem CID66130024
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid
SMILESCCCn1cncc1C(NCC(C)C)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-4-5-15-8-13-7-10(15)11(12(16)17)14-6-9(2)3/h7-9,11,14H,4-6H2,1-3H3,(H,16,17)
InChIKeyPRFJITQCVUXFGP-UHFFFAOYSA-N
XLogP1.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate
CID 66131426
2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid
CID 66135347
3-propylimidazole-4-carboxylic acid
CID 45082087
(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid
CID 66133349
2-(cyclopropylamino)-2-(3-propylimidazol-4-yl)acetamide
CID 66131418
2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid
CID 66131850
ethyl 2-anilino-2-(3-propylimidazol-4-yl)acetate
CID 66130621
methyl 3-(ethylamino)-3-(3-propylimidazol-4-yl)propanoate
CID 66131265
methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate
CID 66191205
2-(4-chloroanilino)-2-(3-propylimidazol-4-yl)acetamide
CID 66130816
2-(3-ethylimidazol-4-yl)propanoic acid
CID 83873746

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid?
The IUPAC name of 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid (CID 66130024) is 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid?
The canonical SMILES for 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid is CCCn1cncc1C(NCC(C)C)C(=O)O.
What is the InChIKey of 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid?
The InChIKey is PRFJITQCVUXFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-5-15-8-13-7-10(15)11(12(16)17)14-6-9(2)3/h7-9,11,14H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid?
2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid has a molecular weight of 239.32 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid is sourced from PubChem (CID 66130024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).