2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid

C14H23N3O4 — CID 66116486

IUPAC2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(C(=O)OC(C)(C)C)C(C(=O)O)c1cncn1C
InChIInChI=1S/C14H23N3O4/c1-9(2)17(13(20)21-14(3,4)5)11(12(18)19)10-7-15-8-16(10)6/h7-9,11H,1-6H3,(H,18,19)
InChIKeyLWHOYCXQGVJQBW-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.19
Rot. Bonds4

About 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid

2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid (PubChem CID 66116486) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
PubChem CID66116486
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(C(=O)OC(C)(C)C)C(C(=O)O)c1cncn1C
InChIInChI=1S/C14H23N3O4/c1-9(2)17(13(20)21-14(3,4)5)11(12(18)19)10-7-15-8-16(10)6/h7-9,11H,1-6H3,(H,18,19)
InChIKeyLWHOYCXQGVJQBW-UHFFFAOYSA-N
XLogP2.19
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid (CID 66116486) is 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid is CC(C)N(C(=O)OC(C)(C)C)C(C(=O)O)c1cncn1C.
What is the InChIKey of 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid?
The InChIKey is LWHOYCXQGVJQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-9(2)17(13(20)21-14(3,4)5)11(12(18)19)10-7-15-8-16(10)6/h7-9,11H,1-6H3,(H,18,19).
What are the key properties of 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid?
2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid has a molecular weight of 297.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 66116486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).